N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen

C78H111N23O3S4 — CID 159297168

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

N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (PubChem CID 159297168) has the molecular formula C78H111N23O3S4 and a molecular weight of 1547.17 g/mol. Its IUPAC name is N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
• PubChem CID: 159297168
• Molecular Formula: C78H111N23O3S4
• Molecular Weight: 1547.17 g/mol
• Exact Mass: 1545.81
• IUPAC Name: N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
• SMILES: CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC4(CCN(C)C4)CC3)n2)cc1.CN1CCC2(CCN(c3cc(Nc4cc(C5CC5)[nH]n4)nc(Sc4ccc(NC(=O)C5CC5)cc4)n3)CC2)C1.CN[C@H]1CCN(c2cc(Nc3ncc(C)s3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)C1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C29H36N8OS.C26H34N8OS.C23H27N7OS2.7H2/c1-36-13-10-29(18-36)11-14-37(15-12-29)26-17-24(31-25-16-23(34-35-25)19-2-3-19)32-28(33-26)39-22-8-6-21(7-9-22)30-27(38)20-4-5-20;1-4-24(35)27-19-5-7-20(8-6-19)36-25-29-21(28-22-15-18(2)31-32-22)16-23(30-25)34-13-10-26(11-14-34)9-12-33(3)17-26;1-14-12-25-22(32-14)27-19-11-20(30-10-9-17(13-30)24-2)29-23(28-19)33-18-7-5-16(6-8-18)26-21(31)15-3-4-15;;;;;;;/h6-9,16-17,19-20H,2-5,10-15,18H2,1H3,(H,30,38)(H2,31,32,33,34,35);5-8,15-16H,4,9-14,17H2,1-3H3,(H,27,35)(H2,28,29,30,31,32);5-8,11-12,15,17,24H,3-4,9-10,13H2,1-2H3,(H,26,31)(H,25,27,28,29);7*1H/t;;17-;;;;;;;/m..0......./s1
• InChIKey: LAWICLDPNIAMRS-PLXPQGRZSA-N
• XLogP: 15.92
• TPSA: 299.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1547.17
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (CID 159297168) is N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen.

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

The canonical SMILES for N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC4(CCN(C)C4)CC3)n2)cc1.CN1CCC2(CCN(c3cc(Nc4cc(C5CC5)[nH]n4)nc(Sc4ccc(NC(=O)C5CC5)cc4)n3)CC2)C1.CN[C@H]1CCN(c2cc(Nc3ncc(C)s3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)C1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

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

The InChIKey is LAWICLDPNIAMRS-PLXPQGRZSA-N. The full InChI is InChI=1S/C29H36N8OS.C26H34N8OS.C23H27N7OS2.7H2/c1-36-13-10-29(18-36)11-14-37(15-12-29)26-17-24(31-25-16-23(34-35-25)19-2-3-19)32-28(33-26)39-22-8-6-21(7-9-22)30-27(38)20-4-5-20;1-4-24(35)27-19-5-7-20(8-6-19)36-25-29-21(28-22-15-18(2)31-32-22)16-23(30-25)34-13-10-26(11-14-34)9-12-33(3)17-26;1-14-12-25-22(32-14)27-19-11-20(30-10-9-17(13-30)24-2)29-23(28-19)33-18-7-5-16(6-8-18)26-21(31)15-3-4-15;;;;;;;/h6-9,16-17,19-20H,2-5,10-15,18H2,1H3,(H,30,38)(H2,31,32,33,34,35);5-8,15-16H,4,9-14,17H2,1-3H3,(H,27,35)(H2,28,29,30,31,32);5-8,11-12,15,17,24H,3-4,9-10,13H2,1-2H3,(H,26,31)(H,25,27,28,29);7*1H/t;;17-;;;;;;;/m..0......./s1.

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

N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen has a molecular weight of 1547.17 g/mol, XLogP of 15.92, 23 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen is sourced from PubChem (CID 159297168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).