N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen

C78H122N22O4S4 — CID 158173870

About N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen

N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (PubChem CID 158173870) has the molecular formula C78H122N22O4S4 and a molecular weight of 1560.25 g/mol. Its IUPAC name is N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
• PubChem CID: 158173870
• Molecular Formula: C78H122N22O4S4
• Molecular Weight: 1560.25 g/mol
• Exact Mass: 1558.89
• IUPAC Name: N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
• SMILES: CCC(=O)Nc1ccc(Sc2nc(N=C(N)C=C(C)N)cc(N3CCC(O)(C(C)C)CC3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(N4[C@H](C)CC[C@H]4C)CC3)n2)cc1.Cc1cnc(Nc2cc(N3CC4CCCNC4C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C28H38N8OS.C25H35N7O2S.C25H29N7OS2.10H2/c1-5-27(37)29-21-8-10-23(11-9-21)38-28-31-24(30-25-16-18(2)33-34-25)17-26(32-28)35-14-12-22(13-15-35)36-19(3)6-7-20(36)4;1-5-23(33)28-18-6-8-19(9-7-18)35-24-30-21(29-20(27)14-17(4)26)15-22(31-24)32-12-10-25(34,11-13-32)16(2)3;1-15-12-27-24(34-15)29-21-11-22(32-13-17-3-2-10-26-20(17)14-32)31-25(30-21)35-19-8-6-18(7-9-19)28-23(33)16-4-5-16;;;;;;;;;;/h8-11,16-17,19-20,22H,5-7,12-15H2,1-4H3,(H,29,37)(H2,30,31,32,33,34);6-9,14-16,34H,5,10-13,26H2,1-4H3,(H,28,33)(H2,27,29,30,31);6-9,11-12,16-17,20,26H,2-5,10,13-14H2,1H3,(H,28,33)(H,27,29,30,31);10*1H/t19-,20-;;;;;;;;;;;;/m1............/s1
• InChIKey: SGUPTQWEXFUYPT-CLZKGHRLSA-N
• XLogP: 16.54
• TPSA: 339.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1560.25
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The IUPAC name of N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (CID 158173870) is N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-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-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The canonical SMILES for N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen is CCC(=O)Nc1ccc(Sc2nc(N=C(N)C=C(C)N)cc(N3CCC(O)(C(C)C)CC3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(N4[C@H](C)CC[C@H]4C)CC3)n2)cc1.Cc1cnc(Nc2cc(N3CC4CCCNC4C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The InChIKey is SGUPTQWEXFUYPT-CLZKGHRLSA-N. The full InChI is InChI=1S/C28H38N8OS.C25H35N7O2S.C25H29N7OS2.10H2/c1-5-27(37)29-21-8-10-23(11-9-21)38-28-31-24(30-25-16-18(2)33-34-25)17-26(32-28)35-14-12-22(13-15-35)36-19(3)6-7-20(36)4;1-5-23(33)28-18-6-8-19(9-7-18)35-24-30-21(29-20(27)14-17(4)26)15-22(31-24)32-12-10-25(34,11-13-32)16(2)3;1-15-12-27-24(34-15)29-21-11-22(32-13-17-3-2-10-26-20(17)14-32)31-25(30-21)35-19-8-6-18(7-9-19)28-23(33)16-4-5-16;;;;;;;;;;/h8-11,16-17,19-20,22H,5-7,12-15H2,1-4H3,(H,29,37)(H2,30,31,32,33,34);6-9,14-16,34H,5,10-13,26H2,1-4H3,(H,28,33)(H2,27,29,30,31);6-9,11-12,16-17,20,26H,2-5,10,13-14H2,1H3,(H,28,33)(H,27,29,30,31);10*1H/t19-,20-;;;;;;;;;;;;/m1............/s1.

What are the key properties of N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen has a molecular weight of 1560.25 g/mol, XLogP of 16.54, 23 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen is sourced from PubChem (CID 158173870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).