N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

C81H115F9N24O4S4 — CID 161116635

About N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 161116635) has the molecular formula C81H115F9N24O4S4 and a molecular weight of 1788.22 g/mol. Its IUPAC name is N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
• PubChem CID: 161116635
• Molecular Formula: C81H115F9N24O4S4
• Molecular Weight: 1788.22 g/mol
• Exact Mass: 1786.83
• IUPAC Name: N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
• SMILES: CC(N)=CC(N)=Nc1cc(N2CCC(N3CCCC3)CC2)nc(Sc2ccc(NC(=O)CC(F)(F)F)cc2)n1.Cc1cc(Nc2cc(N3CCC(N4CCOCC4)CC3)nc(Sc3ccc(NC(=O)C4(C(F)(F)F)CC4)cc3)n2)n[nH]1.Cc1cnc(Nc2cc(N3CCC(N4CCN(C)CC4)CC3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C28H33F3N8O2S.C27H33F3N8OS2.C26H33F3N8OS.8H2/c1-18-16-23(37-36-18)33-22-17-24(39-10-6-20(7-11-39)38-12-14-41-15-13-38)35-26(34-22)42-21-4-2-19(3-5-21)32-25(40)27(8-9-27)28(29,30)31;1-18-17-31-25(40-18)33-22-15-23(38-9-7-20(8-10-38)37-13-11-36(2)12-14-37)35-26(34-22)41-21-5-3-19(4-6-21)32-24(39)16-27(28,29)30;1-17(30)14-21(31)33-22-15-23(37-12-8-19(9-13-37)36-10-2-3-11-36)35-25(34-22)39-20-6-4-18(5-7-20)32-24(38)16-26(27,28)29;;;;;;;;/h2-5,16-17,20H,6-15H2,1H3,(H,32,40)(H2,33,34,35,36,37);3-6,15,17,20H,7-14,16H2,1-2H3,(H,32,39)(H,31,33,34,35);4-7,14-15,19H,2-3,8-13,16,30H2,1H3,(H,32,38)(H2,31,33,34,35);8*1H
• InChIKey: QUTKPJSQHLCIOA-UHFFFAOYSA-N
• XLogP: 16.63
• TPSA: 326.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1788.22
LogP ≤ 5	16.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

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-(1,3-diaminobut-2-enylideneamino)-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?

The IUPAC name of N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 161116635) is N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.

What is the SMILES notation for N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?

The canonical SMILES for N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is CC(N)=CC(N)=Nc1cc(N2CCC(N3CCCC3)CC2)nc(Sc2ccc(NC(=O)CC(F)(F)F)cc2)n1.Cc1cc(Nc2cc(N3CCC(N4CCOCC4)CC3)nc(Sc3ccc(NC(=O)C4(C(F)(F)F)CC4)cc3)n2)n[nH]1.Cc1cnc(Nc2cc(N3CCC(N4CCN(C)CC4)CC3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?

The InChIKey is QUTKPJSQHLCIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N8O2S.C27H33F3N8OS2.C26H33F3N8OS.8H2/c1-18-16-23(37-36-18)33-22-17-24(39-10-6-20(7-11-39)38-12-14-41-15-13-38)35-26(34-22)42-21-4-2-19(3-5-21)32-25(40)27(8-9-27)28(29,30)31;1-18-17-31-25(40-18)33-22-15-23(38-9-7-20(8-10-38)37-13-11-36(2)12-14-37)35-26(34-22)41-21-5-3-19(4-6-21)32-24(39)16-27(28,29)30;1-17(30)14-21(31)33-22-15-23(37-12-8-19(9-13-37)36-10-2-3-11-36)35-25(34-22)39-20-6-4-18(5-7-20)32-24(38)16-26(27,28)29;;;;;;;;/h2-5,16-17,20H,6-15H2,1H3,(H,32,40)(H2,33,34,35,36,37);3-6,15,17,20H,7-14,16H2,1-2H3,(H,32,39)(H,31,33,34,35);4-7,14-15,19H,2-3,8-13,16,30H2,1H3,(H,32,38)(H2,31,33,34,35);8*1H.

What are the key properties of N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?

N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 1788.22 g/mol, XLogP of 16.63, 24 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 161116635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).