1-cyclopentyl-3-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]propan-2-one;3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;4,4-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]pentan-2-one;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one

C143H160FN35O12S6 — CID 157360743

IUPAC1-cyclopentyl-3-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]propan-2-one;3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;4,4-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]pentan-2-one;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one
SMILESCOCC1CN(C(=O)c2nc(N[C@@H](C)c3cccc(F)c3)nc3nc(C)sc23)C1.Cc1nc2nc(N[C@@H](C)c3ccccn3)nc(C(=O)N3CC(CC(=O)CC(C)(C)C)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3ccccn3)nc(C(=O)N3CC(CC(=O)Cc4ccccc4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)C(C)(C)C)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)CC4CCCC4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)c4ccccc4)C3)c2s1
InChIInChI=1S/C26H26N6O2S.C25H30N6O2S.C25H24N6O2S.C24H30N6O2S.C23H28N6O2S.C20H22FN5O2S/c1-16(21-10-6-7-11-27-21)28-26-30-22(23-24(31-26)29-17(2)35-23)25(34)32-14-19(15-32)13-20(33)12-18-8-4-3-5-9-18;1-15(19-8-5-9-26-12-19)27-25-29-21(22-23(30-25)28-16(2)34-22)24(33)31-13-18(14-31)11-20(32)10-17-6-3-4-7-17;1-15(19-9-6-10-26-12-19)27-25-29-21(22-23(30-25)28-16(2)34-22)24(33)31-13-17(14-31)11-20(32)18-7-4-3-5-8-18;1-14(18-8-6-7-9-25-18)26-23-28-19(20-21(29-23)27-15(2)33-20)22(32)30-12-16(13-30)10-17(31)11-24(3,4)5;1-13(16-7-6-8-24-10-16)25-22-27-18(19-20(28-22)26-14(2)32-19)21(31)29-11-15(12-29)9-17(30)23(3,4)5;1-11(14-5-4-6-15(21)7-14)22-20-24-16(17-18(25-20)23-12(2)29-17)19(27)26-8-13(9-26)10-28-3/h3-11,16,19H,12-15H2,1-2H3,(H,28,30,31);5,8-9,12,15,17-18H,3-4,6-7,10-11,13-14H2,1-2H3,(H,27,29,30);3-10,12,15,17H,11,13-14H2,1-2H3,(H,27,29,30);6-9,14,16H,10-13H2,1-5H3,(H,26,28,29);6-8,10,13,15H,9,11-12H2,1-5H3,(H,25,27,28);4-7,11,13H,8-10H2,1-3H3,(H,22,24,25)/t16-;2*15-;14-;13-;11-/m000000/s1
InChIKeyBIPMRDPADUZJIC-REQLXPNOSA-N
MW2772.49 g/mol
LogP25.01
Rot. Bonds42

About 1-cyclopentyl-3-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]propan-2-one;3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;4,4-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]pentan-2-one;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one

1-cyclopentyl-3-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]propan-2-one;3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;4,4-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]pentan-2-one;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one (PubChem CID 157360743) has the molecular formula C143H160FN35O12S6 and a molecular weight of 2772.49 g/mol. Its IUPAC name is 1-cyclopentyl-3-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]propan-2-one;3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;4,4-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]pentan-2-one;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one.

Molecular Properties

Compound Name1-cyclopentyl-3-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]propan-2-one;3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;4,4-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]pentan-2-one;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one
PubChem CID157360743
Molecular FormulaC143H160FN35O12S6
Molecular Weight2772.49 g/mol
Exact Mass2770.13
IUPAC Name1-cyclopentyl-3-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]propan-2-one;3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;4,4-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]pentan-2-one;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one
SMILESCOCC1CN(C(=O)c2nc(N[C@@H](C)c3cccc(F)c3)nc3nc(C)sc23)C1.Cc1nc2nc(N[C@@H](C)c3ccccn3)nc(C(=O)N3CC(CC(=O)CC(C)(C)C)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3ccccn3)nc(C(=O)N3CC(CC(=O)Cc4ccccc4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)C(C)(C)C)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)CC4CCCC4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)c4ccccc4)C3)c2s1
InChIInChI=1S/C26H26N6O2S.C25H30N6O2S.C25H24N6O2S.C24H30N6O2S.C23H28N6O2S.C20H22FN5O2S/c1-16(21-10-6-7-11-27-21)28-26-30-22(23-24(31-26)29-17(2)35-23)25(34)32-14-19(15-32)13-20(33)12-18-8-4-3-5-9-18;1-15(19-8-5-9-26-12-19)27-25-29-21(22-23(30-25)28-16(2)34-22)24(33)31-13-18(14-31)11-20(32)10-17-6-3-4-7-17;1-15(19-9-6-10-26-12-19)27-25-29-21(22-23(30-25)28-16(2)34-22)24(33)31-13-17(14-31)11-20(32)18-7-4-3-5-8-18;1-14(18-8-6-7-9-25-18)26-23-28-19(20-21(29-23)27-15(2)33-20)22(32)30-12-16(13-30)10-17(31)11-24(3,4)5;1-13(16-7-6-8-24-10-16)25-22-27-18(19-20(28-22)26-14(2)32-19)21(31)29-11-15(12-29)9-17(30)23(3,4)5;1-11(14-5-4-6-15(21)7-14)22-20-24-16(17-18(25-20)23-12(2)29-17)19(27)26-8-13(9-26)10-28-3/h3-11,16,19H,12-15H2,1-2H3,(H,28,30,31);5,8-9,12,15,17-18H,3-4,6-7,10-11,13-14H2,1-2H3,(H,27,29,30);3-10,12,15,17H,11,13-14H2,1-2H3,(H,27,29,30);6-9,14,16H,10-13H2,1-5H3,(H,26,28,29);6-8,10,13,15H,9,11-12H2,1-5H3,(H,25,27,28);4-7,11,13H,8-10H2,1-3H3,(H,22,24,25)/t16-;2*15-;14-;13-;11-/m000000/s1
InChIKeyBIPMRDPADUZJIC-REQLXPNOSA-N
XLogP25.01
TPSA585.09 Ų
H-Bond Donors6
H-Bond Acceptors47
Rotatable Bonds42
Heavy Atoms197
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002772.49
LogP ≤ 525.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1047

Analyze 1-cyclopentyl-3-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]propan-2-one;3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;4,4-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]pentan-2-one;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]propan-2-one;3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;4,4-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]pentan-2-one;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one?
The IUPAC name of 1-cyclopentyl-3-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]propan-2-one;3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;4,4-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]pentan-2-one;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one (CID 157360743) is 1-cyclopentyl-3-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]propan-2-one;3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;4,4-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]pentan-2-one;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one.
What is the SMILES notation for 1-cyclopentyl-3-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]propan-2-one;3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;4,4-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]pentan-2-one;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one?
The canonical SMILES for 1-cyclopentyl-3-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]propan-2-one;3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;4,4-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]pentan-2-one;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one is COCC1CN(C(=O)c2nc(N[C@@H](C)c3cccc(F)c3)nc3nc(C)sc23)C1.Cc1nc2nc(N[C@@H](C)c3ccccn3)nc(C(=O)N3CC(CC(=O)CC(C)(C)C)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3ccccn3)nc(C(=O)N3CC(CC(=O)Cc4ccccc4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)C(C)(C)C)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)CC4CCCC4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)c4ccccc4)C3)c2s1.
What is the InChIKey of 1-cyclopentyl-3-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]propan-2-one;3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;4,4-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]pentan-2-one;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one?
The InChIKey is BIPMRDPADUZJIC-REQLXPNOSA-N. The full InChI is InChI=1S/C26H26N6O2S.C25H30N6O2S.C25H24N6O2S.C24H30N6O2S.C23H28N6O2S.C20H22FN5O2S/c1-16(21-10-6-7-11-27-21)28-26-30-22(23-24(31-26)29-17(2)35-23)25(34)32-14-19(15-32)13-20(33)12-18-8-4-3-5-9-18;1-15(19-8-5-9-26-12-19)27-25-29-21(22-23(30-25)28-16(2)34-22)24(33)31-13-18(14-31)11-20(32)10-17-6-3-4-7-17;1-15(19-9-6-10-26-12-19)27-25-29-21(22-23(30-25)28-16(2)34-22)24(33)31-13-17(14-31)11-20(32)18-7-4-3-5-8-18;1-14(18-8-6-7-9-25-18)26-23-28-19(20-21(29-23)27-15(2)33-20)22(32)30-12-16(13-30)10-17(31)11-24(3,4)5;1-13(16-7-6-8-24-10-16)25-22-27-18(19-20(28-22)26-14(2)32-19)21(31)29-11-15(12-29)9-17(30)23(3,4)5;1-11(14-5-4-6-15(21)7-14)22-20-24-16(17-18(25-20)23-12(2)29-17)19(27)26-8-13(9-26)10-28-3/h3-11,16,19H,12-15H2,1-2H3,(H,28,30,31);5,8-9,12,15,17-18H,3-4,6-7,10-11,13-14H2,1-2H3,(H,27,29,30);3-10,12,15,17H,11,13-14H2,1-2H3,(H,27,29,30);6-9,14,16H,10-13H2,1-5H3,(H,26,28,29);6-8,10,13,15H,9,11-12H2,1-5H3,(H,25,27,28);4-7,11,13H,8-10H2,1-3H3,(H,22,24,25)/t16-;2*15-;14-;13-;11-/m000000/s1.
What are the key properties of 1-cyclopentyl-3-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]propan-2-one;3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;4,4-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]pentan-2-one;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one?
1-cyclopentyl-3-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]propan-2-one;3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;4,4-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]pentan-2-one;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one has a molecular weight of 2772.49 g/mol, XLogP of 25.01, 42 rotatable bonds, 6 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]propan-2-one;3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;4,4-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]pentan-2-one;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one is sourced from PubChem (CID 157360743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).