N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[2-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen

C80H112FN23O3S4 — CID 159978356

About N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[2-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen

N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[2-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen (PubChem CID 159978356) has the molecular formula C80H112FN23O3S4 and a molecular weight of 1591.20 g/mol. Its IUPAC name is N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[2-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[2-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen
• PubChem CID: 159978356
• Molecular Formula: C80H112FN23O3S4
• Molecular Weight: 1591.20 g/mol
• Exact Mass: 1589.82
• IUPAC Name: N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[2-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen
• SMILES: CC1=NNC(=Nc2cc(N3CCC4(CCN(C)C4)CC3)nc(Sc3ccc(NC(=O)C4CC4)c(F)c3)n2)C1.Cc1cc(Nc2cc(N3CCC4(CC3)CCN(C(C)C)C4)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.Cc1cnc(Nc2cc(N3CC[C@H](N(C)C)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C29H38N8OS.C27H33FN8OS.C24H29N7OS2.6H2/c1-19(2)37-15-12-29(18-37)10-13-36(14-11-29)26-17-24(31-25-16-20(3)34-35-25)32-28(33-26)39-23-8-6-22(7-9-23)30-27(38)21-4-5-21;1-17-13-23(34-33-17)30-22-15-24(36-11-8-27(9-12-36)7-10-35(2)16-27)32-26(31-22)38-19-5-6-21(20(28)14-19)29-25(37)18-3-4-18;1-15-13-25-23(33-15)27-20-12-21(31-11-10-18(14-31)30(2)3)29-24(28-20)34-19-8-6-17(7-9-19)26-22(32)16-4-5-16;;;;;;/h6-9,16-17,19,21H,4-5,10-15,18H2,1-3H3,(H,30,38)(H2,31,32,33,34,35);5-6,14-15,18H,3-4,7-13,16H2,1-2H3,(H,29,37)(H,30,31,32,34);6-9,12-13,16,18H,4-5,10-11,14H2,1-3H3,(H,26,32)(H,25,27,28,29);6*1H/t;;18-;;;;;;/m..0....../s1
• InChIKey: OFLGYOXDVOCNGA-BZQFLCBXSA-N
• XLogP: 15.99
• TPSA: 286.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1591.20
LogP ≤ 5	15.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[2-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?

The IUPAC name of N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[2-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen (CID 159978356) is N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[2-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen.

What is the SMILES notation for N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[2-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?

The canonical SMILES for N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[2-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen is CC1=NNC(=Nc2cc(N3CCC4(CCN(C)C4)CC3)nc(Sc3ccc(NC(=O)C4CC4)c(F)c3)n2)C1.Cc1cc(Nc2cc(N3CCC4(CC3)CCN(C(C)C)C4)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.Cc1cnc(Nc2cc(N3CC[C@H](N(C)C)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[2-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?

The InChIKey is OFLGYOXDVOCNGA-BZQFLCBXSA-N. The full InChI is InChI=1S/C29H38N8OS.C27H33FN8OS.C24H29N7OS2.6H2/c1-19(2)37-15-12-29(18-37)10-13-36(14-11-29)26-17-24(31-25-16-20(3)34-35-25)32-28(33-26)39-23-8-6-22(7-9-23)30-27(38)21-4-5-21;1-17-13-23(34-33-17)30-22-15-24(36-11-8-27(9-12-36)7-10-35(2)16-27)32-26(31-22)38-19-5-6-21(20(28)14-19)29-25(37)18-3-4-18;1-15-13-25-23(33-15)27-20-12-21(31-11-10-18(14-31)30(2)3)29-24(28-20)34-19-8-6-17(7-9-19)26-22(32)16-4-5-16;;;;;;/h6-9,16-17,19,21H,4-5,10-15,18H2,1-3H3,(H,30,38)(H2,31,32,33,34,35);5-6,14-15,18H,3-4,7-13,16H2,1-2H3,(H,29,37)(H,30,31,32,34);6-9,12-13,16,18H,4-5,10-11,14H2,1-3H3,(H,26,32)(H,25,27,28,29);6*1H/t;;18-;;;;;;/m..0....../s1.

What are the key properties of N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[2-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?

N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[2-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen has a molecular weight of 1591.20 g/mol, XLogP of 15.99, 22 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[2-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen is sourced from PubChem (CID 159978356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).