[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone;methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine

C69H74N24O4S3 — CID 157467577

IUPAC[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone;methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine
SMILESCC(C)Nc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1nnc(C(=O)N2CC[C@H](O)C2)s1.COC(=O)c1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCCNC2)s1.Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCCNC2)s1
InChIInChI=1S/C24H26N8O2S.C23H24N8O2S.C22H24N8S/c1-14(2)27-21-19(22-29-30-23(35-22)24(34)32-8-7-18(33)13-32)11-25-20(28-21)16-6-4-5-15(9-16)17-10-26-31(3)12-17;1-31-13-16(10-26-31)14-5-3-6-15(9-14)19-25-12-18(21-29-30-22(34-21)23(32)33-2)20(28-19)27-17-7-4-8-24-11-17;1-14-28-29-22(31-14)19-12-24-20(27-21(19)26-18-7-4-8-23-11-18)16-6-3-5-15(9-16)17-10-25-30(2)13-17/h4-6,9-12,14,18,33H,7-8,13H2,1-3H3,(H,25,27,28);3,5-6,9-10,12-13,17,24H,4,7-8,11H2,1-2H3,(H,25,27,28);3,5-6,9-10,12-13,18,23H,4,7-8,11H2,1-2H3,(H,24,26,27)/t18-;;/m0../s1
InChIKeyBUQSDOGMHTUQLA-NTEVMMBTSA-N
MW1399.72 g/mol
LogP9.64
Rot. Bonds17

About [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone;methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine

[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone;methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine (PubChem CID 157467577) has the molecular formula C69H74N24O4S3 and a molecular weight of 1399.72 g/mol. Its IUPAC name is [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone;methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine.

Molecular Properties

Compound Name[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone;methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine
PubChem CID157467577
Molecular FormulaC69H74N24O4S3
Molecular Weight1399.72 g/mol
Exact Mass1398.55
IUPAC Name[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone;methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine
SMILESCC(C)Nc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1nnc(C(=O)N2CC[C@H](O)C2)s1.COC(=O)c1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCCNC2)s1.Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCCNC2)s1
InChIInChI=1S/C24H26N8O2S.C23H24N8O2S.C22H24N8S/c1-14(2)27-21-19(22-29-30-23(35-22)24(34)32-8-7-18(33)13-32)11-25-20(28-21)16-6-4-5-15(9-16)17-10-26-31(3)12-17;1-31-13-16(10-26-31)14-5-3-6-15(9-14)19-25-12-18(21-29-30-22(34-21)23(32)33-2)20(28-19)27-17-7-4-8-24-11-17;1-14-28-29-22(31-14)19-12-24-20(27-21(19)26-18-7-4-8-23-11-18)16-6-3-5-15(9-16)17-10-25-30(2)13-17/h4-6,9-12,14,18,33H,7-8,13H2,1-3H3,(H,25,27,28);3,5-6,9-10,12-13,17,24H,4,7-8,11H2,1-2H3,(H,25,27,28);3,5-6,9-10,12-13,18,23H,4,7-8,11H2,1-2H3,(H,24,26,27)/t18-;;/m0../s1
InChIKeyBUQSDOGMHTUQLA-NTEVMMBTSA-N
XLogP9.64
TPSA335.13 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds17
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001399.72
LogP ≤ 59.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Analyze [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone;methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine with MolForge

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Related Compounds

((R)-3-Hydroxy-pyrrolidin-1-yl)-(5-{4-isopropylamino-2-[3-(1-methyl-1H-pyrazol-4-yl)-phenyl]-pyrimidin-5-yl}-[1,3,4]thiadiazol-2-yl)-methanone
CID 121347759
[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone
CID 121347848
N-[4-(cyclopropylsulfonylmethyl)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;1-[4-hydroxy-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol
CID 157385322
N-[4-(cyclopropylsulfonylmethyl)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;1-[4-hydroxy-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethanesulfonamide;1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol
CID 159876955
(3-Hydroxypyrrolidin-1-yl)-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone
CID 121347761
Ethyl 5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate
CID 121347819
3-{5-(5-Methoxycarbonyl-[1,3,4]thiadiazol-2-yl)-2-[3-(1-methyl-1H-pyrazol-4-yl)-phenyl]-pyrimidin-4-ylamino}-piperidine-1-carboxylic acid tert-butyl ester
CID 121347846
[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone;hydrochloride
CID 121347847
(3-Hydroxypyrrolidin-1-yl)-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone;hydrochloride
CID 121347849
(3-Hydroxypyrrolidin-1-yl)-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone
CID 121347850
tert-butyl 3-[[5-[5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 121347897
Tert-butyl 3-[[5-[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 121347898

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone;methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine?
The IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone;methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine (CID 157467577) is [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone;methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine.
What is the SMILES notation for [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone;methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine?
The canonical SMILES for [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone;methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine is CC(C)Nc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1nnc(C(=O)N2CC[C@H](O)C2)s1.COC(=O)c1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCCNC2)s1.Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCCNC2)s1.
What is the InChIKey of [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone;methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine?
The InChIKey is BUQSDOGMHTUQLA-NTEVMMBTSA-N. The full InChI is InChI=1S/C24H26N8O2S.C23H24N8O2S.C22H24N8S/c1-14(2)27-21-19(22-29-30-23(35-22)24(34)32-8-7-18(33)13-32)11-25-20(28-21)16-6-4-5-15(9-16)17-10-26-31(3)12-17;1-31-13-16(10-26-31)14-5-3-6-15(9-14)19-25-12-18(21-29-30-22(34-21)23(32)33-2)20(28-19)27-17-7-4-8-24-11-17;1-14-28-29-22(31-14)19-12-24-20(27-21(19)26-18-7-4-8-23-11-18)16-6-3-5-15(9-16)17-10-25-30(2)13-17/h4-6,9-12,14,18,33H,7-8,13H2,1-3H3,(H,25,27,28);3,5-6,9-10,12-13,17,24H,4,7-8,11H2,1-2H3,(H,25,27,28);3,5-6,9-10,12-13,18,23H,4,7-8,11H2,1-2H3,(H,24,26,27)/t18-;;/m0../s1.
What are the key properties of [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone;methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine?
[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone;methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine has a molecular weight of 1399.72 g/mol, XLogP of 9.64, 17 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone;methyl 5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 157467577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).