N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

C74H101F10N23O3S3 — CID 161472945

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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 161472945) has the molecular formula C74H101F10N23O3S3 and a molecular weight of 1646.96 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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.

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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
• PubChem CID: 161472945
• Molecular Formula: C74H101F10N23O3S3
• Molecular Weight: 1646.96 g/mol
• Exact Mass: 1645.75
• 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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
• SMILES: CC(N)=CC(N)=Nc1cc(N2CCC(F)C2)nc(Sc2ccc(NC(=O)CC(F)(F)F)cc2)n1.Cc1cc(Nc2cc(N3CC4CCCN(C)C4C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC[C@H](N(C)C)C3)nc(Sc3ccc(NC(=O)c4ccccc4C(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/C28H29F3N8OS.C25H29F3N8OS.C21H23F4N7OS.10H2/c1-17-14-24(37-36-17)33-23-15-25(39-13-12-19(16-39)38(2)3)35-27(34-23)41-20-10-8-18(9-11-20)32-26(40)21-6-4-5-7-22(21)28(29,30)31;1-15-10-21(34-33-15)30-20-11-22(36-13-16-4-3-9-35(2)19(16)14-36)32-24(31-20)38-18-7-5-17(6-8-18)29-23(37)12-25(26,27)28;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;;;;;;;;;;/h4-11,14-15,19H,12-13,16H2,1-3H3,(H,32,40)(H2,33,34,35,36,37);5-8,10-11,16,19H,3-4,9,12-14H2,1-2H3,(H,29,37)(H2,30,31,32,33,34);2-5,8-9,13H,6-7,10-11,26H2,1H3,(H,28,33)(H2,27,29,30,31);10*1H/t19-;;;;;;;;;;;;/m0............/s1
• InChIKey: FKANECKEFUUJDG-SARYEQCUSA-N
• XLogP: 17.02
• TPSA: 326.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1646.96
LogP ≤ 5	17.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?

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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 161472945) 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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.

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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?

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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is CC(N)=CC(N)=Nc1cc(N2CCC(F)C2)nc(Sc2ccc(NC(=O)CC(F)(F)F)cc2)n1.Cc1cc(Nc2cc(N3CC4CCCN(C)C4C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC[C@H](N(C)C)C3)nc(Sc3ccc(NC(=O)c4ccccc4C(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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?

The InChIKey is FKANECKEFUUJDG-SARYEQCUSA-N. The full InChI is InChI=1S/C28H29F3N8OS.C25H29F3N8OS.C21H23F4N7OS.10H2/c1-17-14-24(37-36-17)33-23-15-25(39-13-12-19(16-39)38(2)3)35-27(34-23)41-20-10-8-18(9-11-20)32-26(40)21-6-4-5-7-22(21)28(29,30)31;1-15-10-21(34-33-15)30-20-11-22(36-13-16-4-3-9-35(2)19(16)14-36)32-24(31-20)38-18-7-5-17(6-8-18)29-23(37)12-25(26,27)28;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;;;;;;;;;;/h4-11,14-15,19H,12-13,16H2,1-3H3,(H,32,40)(H2,33,34,35,36,37);5-8,10-11,16,19H,3-4,9,12-14H2,1-2H3,(H,29,37)(H2,30,31,32,33,34);2-5,8-9,13H,6-7,10-11,26H2,1H3,(H,28,33)(H2,27,29,30,31);10*1H/t19-;;;;;;;;;;;;/m0............/s1.

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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?

N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 1646.96 g/mol, XLogP of 17.02, 22 rotatable bonds, 9 hydrogen bond donors, and 23 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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 161472945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).