2-[1-[5-[[bromo(pyridin-3-yl)methyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3,5-dimethylphenyl)ethanone;bis(1-cyclohexyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone);1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone — IUPAC name, SMILES, InChIKey & properties

Name: 2-[1-[5-[[bromo(pyridin-3-yl)methyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3,5-dimethylphenyl)ethanone;bis(1-cyclohexyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone);1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[1-[5-[[bromo(pyridin-3-yl)methyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3,5-dimethylphenyl)ethanone;bis(1-cyclohexyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone);1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone

2-[1-[5-[[bromo(pyridin-3-yl)methyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3,5-dimethylphenyl)ethanone;bis(1-cyclohexyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone);1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone (PubChem CID 159394515) has the molecular formula C99H107BrN24O9S4 and a molecular weight of 1985.28 g/mol. Its IUPAC name is 2-[1-[5-[[bromo(pyridin-3-yl)methyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3,5-dimethylphenyl)ethanone;bis(1-cyclohexyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone);1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone.

Molecular Properties

Compound Name	2-[1-[5-[[bromo(pyridin-3-yl)methyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3,5-dimethylphenyl)ethanone;bis(1-cyclohexyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone);1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone
PubChem CID	159394515
Molecular Formula	C99H107BrN24O9S4
Molecular Weight	1985.28 g/mol
Exact Mass	1982.67
IUPAC Name	2-[1-[5-[[bromo(pyridin-3-yl)methyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3,5-dimethylphenyl)ethanone;bis(1-cyclohexyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone);1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone
SMILES	Cc1cc(C)cc(C(=O)CC2CN(C(=O)c3nc(NC(Br)c4cccnc4)nc4nc(C)sc34)C2)c1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)C4CCCCC4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)C4CCCCC4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)c4ccoc4)C3)c2s1
InChI	InChI=1S/C26H25BrN6O2S.2C25H30N6O2S.C23H22N6O3S/c1-14-7-15(2)9-19(8-14)20(34)10-17-12-33(13-17)25(35)21-22-24(29-16(3)36-22)32-26(30-21)31-23(27)18-5-4-6-28-11-18;21-15(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;1-13(16-4-3-6-24-9-16)25-23-27-19(20-21(28-23)26-14(2)33-20)22(31)29-10-15(11-29)8-18(30)17-5-7-32-12-17/h4-9,11,17,23H,10,12-13H2,1-3H3,(H,30,31,32);26,9-10,12,15,17-18H,3-5,7-8,11,13-14H2,1-2H3,(H,27,29,30);3-7,9,12-13,15H,8,10-11H2,1-2H3,(H,25,27,28)/t;2*15-;13-/m.000/s1
InChIKey	LMNSEQGOQPDADW-SSDZCUSYSA-N
XLogP	18.31
TPSA	417.02 Å²
H-Bond Donors	4
H-Bond Acceptors	33
Rotatable Bonds	28
Heavy Atoms	137
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1985.28
LogP ≤ 5	18.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-[1-[5-[[bromo(pyridin-3-yl)methyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3,5-dimethylphenyl)ethanone;bis(1-cyclohexyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone);1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[[bromo(pyridin-3-yl)methyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3,5-dimethylphenyl)ethanone;bis(1-cyclohexyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone);1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone?

The IUPAC name of 2-[1-[5-[[bromo(pyridin-3-yl)methyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3,5-dimethylphenyl)ethanone;bis(1-cyclohexyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone);1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone (CID 159394515) is 2-[1-[5-[[bromo(pyridin-3-yl)methyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3,5-dimethylphenyl)ethanone;bis(1-cyclohexyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone);1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone.

What is the SMILES notation for 2-[1-[5-[[bromo(pyridin-3-yl)methyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3,5-dimethylphenyl)ethanone;bis(1-cyclohexyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone);1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone?

The canonical SMILES for 2-[1-[5-[[bromo(pyridin-3-yl)methyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3,5-dimethylphenyl)ethanone;bis(1-cyclohexyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone);1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone is Cc1cc(C)cc(C(=O)CC2CN(C(=O)c3nc(NC(Br)c4cccnc4)nc4nc(C)sc34)C2)c1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)C4CCCCC4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)C4CCCCC4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)c4ccoc4)C3)c2s1.

What is the InChIKey of 2-[1-[5-[[bromo(pyridin-3-yl)methyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3,5-dimethylphenyl)ethanone;bis(1-cyclohexyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone);1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone?

The InChIKey is LMNSEQGOQPDADW-SSDZCUSYSA-N. The full InChI is InChI=1S/C26H25BrN6O2S.2C25H30N6O2S.C23H22N6O3S/c1-14-7-15(2)9-19(8-14)20(34)10-17-12-33(13-17)25(35)21-22-24(29-16(3)36-22)32-26(30-21)31-23(27)18-5-4-6-28-11-18;2*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;1-13(16-4-3-6-24-9-16)25-23-27-19(20-21(28-23)26-14(2)33-20)22(31)29-10-15(11-29)8-18(30)17-5-7-32-12-17/h4-9,11,17,23H,10,12-13H2,1-3H3,(H,30,31,32);2*6,9-10,12,15,17-18H,3-5,7-8,11,13-14H2,1-2H3,(H,27,29,30);3-7,9,12-13,15H,8,10-11H2,1-2H3,(H,25,27,28)/t;2*15-;13-/m.000/s1.

What are the key properties of 2-[1-[5-[[bromo(pyridin-3-yl)methyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3,5-dimethylphenyl)ethanone;bis(1-cyclohexyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone);1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone?

Where does this data come from?

All data for 2-[1-[5-[[bromo(pyridin-3-yl)methyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3,5-dimethylphenyl)ethanone;bis(1-cyclohexyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone);1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone is sourced from PubChem (CID 159394515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).