N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen

C67H95F10N21O6S3 — CID 157191619

About N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen

N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen (PubChem CID 157191619) has the molecular formula C67H95F10N21O6S3 and a molecular weight of 1576.82 g/mol. Its IUPAC name is N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen
• PubChem CID: 157191619
• Molecular Formula: C67H95F10N21O6S3
• Molecular Weight: 1576.82 g/mol
• Exact Mass: 1575.68
• IUPAC Name: N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen
• SMILES: CC(N)=CC(N)=Nc1cc(N2CCC(F)C2)nc(Sc2ccc(NC(=O)CC(F)(F)F)cc2)n1.CC(N)=CC(N)=Nc1cc(N2CCC(O)CC2)nc(Sc2ccc(NC(=O)CC(F)(F)F)cc2)n1.Cc1cc(Nc2cc(N3CCC4(CC3)OCCO4)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C24H26F3N7O3S.C22H26F3N7O2S.C21H23F4N7OS.10H2/c1-15-12-19(33-32-15)29-18-13-20(34-8-6-23(7-9-34)36-10-11-37-23)31-22(30-18)38-17-4-2-16(3-5-17)28-21(35)14-24(25,26)27;1-13(26)10-17(27)29-18-11-19(32-8-6-15(33)7-9-32)31-21(30-18)35-16-4-2-14(3-5-16)28-20(34)12-22(23,24)25;1-12(26)8-16(27)29-17-9-18(32-7-6-13(22)11-32)31-20(30-17)34-15-4-2-14(3-5-15)28-19(33)10-21(23,24)25;;;;;;;;;;/h2-5,12-13H,6-11,14H2,1H3,(H,28,35)(H2,29,30,31,32,33);2-5,10-11,15,33H,6-9,12,26H2,1H3,(H,28,34)(H2,27,29,30,31);2-5,8-9,13H,6-7,10-11,26H2,1H3,(H,28,33)(H2,27,29,30,31);10*1H
• InChIKey: XOROCHSMCIVCDZ-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 382.56 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1576.82
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

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-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen?

The IUPAC name of N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen (CID 157191619) is N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen.

What is the SMILES notation for N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen?

The canonical SMILES for N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen is CC(N)=CC(N)=Nc1cc(N2CCC(F)C2)nc(Sc2ccc(NC(=O)CC(F)(F)F)cc2)n1.CC(N)=CC(N)=Nc1cc(N2CCC(O)CC2)nc(Sc2ccc(NC(=O)CC(F)(F)F)cc2)n1.Cc1cc(Nc2cc(N3CCC4(CC3)OCCO4)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1.[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-(1,3-diaminobut-2-enylideneamino)-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen?

The InChIKey is XOROCHSMCIVCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O3S.C22H26F3N7O2S.C21H23F4N7OS.10H2/c1-15-12-19(33-32-15)29-18-13-20(34-8-6-23(7-9-34)36-10-11-37-23)31-22(30-18)38-17-4-2-16(3-5-17)28-21(35)14-24(25,26)27;1-13(26)10-17(27)29-18-11-19(32-8-6-15(33)7-9-32)31-21(30-18)35-16-4-2-14(3-5-16)28-20(34)12-22(23,24)25;1-12(26)8-16(27)29-17-9-18(32-7-6-13(22)11-32)31-20(30-17)34-15-4-2-14(3-5-15)28-19(33)10-21(23,24)25;;;;;;;;;;/h2-5,12-13H,6-11,14H2,1H3,(H,28,35)(H2,29,30,31,32,33);2-5,10-11,15,33H,6-9,12,26H2,1H3,(H,28,34)(H2,27,29,30,31);2-5,8-9,13H,6-7,10-11,26H2,1H3,(H,28,33)(H2,27,29,30,31);10*1H.

What are the key properties of N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen?

N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen has a molecular weight of 1576.82 g/mol, XLogP of 14.35, 21 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen is sourced from PubChem (CID 157191619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).