N-[[4-[2-[[1-amino-3-[(3S)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;tert-butyl (3S)-3-[[3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate

C61H82F6N16O4 — CID 167688849

About N-[[4-[2-[[1-amino-3-[(3S)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;tert-butyl (3S)-3-[[3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate

N-[[4-[2-[[1-amino-3-[(3S)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;tert-butyl (3S)-3-[[3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate (PubChem CID 167688849) has the molecular formula C61H82F6N16O4 and a molecular weight of 1217.42 g/mol. Its IUPAC name is N-[[4-[2-[[1-amino-3-[(3S)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;tert-butyl (3S)-3-[[3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: N-[[4-[2-[[1-amino-3-[(3S)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;tert-butyl (3S)-3-[[3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate
• PubChem CID: 167688849
• Molecular Formula: C61H82F6N16O4
• Molecular Weight: 1217.42 g/mol
• Exact Mass: 1216.66
• IUPAC Name: N-[[4-[2-[[1-amino-3-[(3S)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;tert-butyl (3S)-3-[[3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)C1CCN(C(=O)NCc2ccc(-c3ccnc(NC(=CN)/C=N/[C@H]4CCNC4)n3)cc2C(F)(F)F)C1.CC(C)(C)OC(=O)N1CC[C@H](/N=C/C(=CN)Nc2nccc(-c3ccc(CNC(=O)N4CCC(C(C)(C)C)C4)c(C(F)(F)F)c3)n2)C1
• InChI: InChI=1S/C33H45F3N8O3.C28H37F3N8O/c1-31(2,3)23-10-13-43(19-23)29(45)40-17-22-8-7-21(15-26(22)33(34,35)36)27-9-12-38-28(42-27)41-25(16-37)18-39-24-11-14-44(20-24)30(46)47-32(4,5)6;1-27(2,3)20-8-11-39(17-20)26(40)36-14-19-5-4-18(12-23(19)28(29,30)31)24-7-10-34-25(38-24)37-22(13-32)16-35-21-6-9-33-15-21/h7-9,12,15-16,18,23-24H,10-11,13-14,17,19-20,37H2,1-6H3,(H,40,45)(H,38,41,42);4-5,7,10,12-13,16,20-21,33H,6,8-9,11,14-15,17,32H2,1-3H3,(H,36,40)(H,34,37,38)/b25-16?,39-18+;22-13?,35-16+/t23?,24-;20?,21-/m00/s1
• InChIKey: XKBFFCGSTWCWGE-GATMPNCISA-N
• XLogP: 10.42
• TPSA: 258.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1217.42
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[[1-amino-3-[(3S)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;tert-butyl (3S)-3-[[3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate?

The IUPAC name of N-[[4-[2-[[1-amino-3-[(3S)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;tert-butyl (3S)-3-[[3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate (CID 167688849) is N-[[4-[2-[[1-amino-3-[(3S)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;tert-butyl (3S)-3-[[3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for N-[[4-[2-[[1-amino-3-[(3S)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;tert-butyl (3S)-3-[[3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for N-[[4-[2-[[1-amino-3-[(3S)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;tert-butyl (3S)-3-[[3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate is CC(C)(C)C1CCN(C(=O)NCc2ccc(-c3ccnc(NC(=CN)/C=N/[C@H]4CCNC4)n3)cc2C(F)(F)F)C1.CC(C)(C)OC(=O)N1CC[C@H](/N=C/C(=CN)Nc2nccc(-c3ccc(CNC(=O)N4CCC(C(C)(C)C)C4)c(C(F)(F)F)c3)n2)C1.

What is the InChIKey of N-[[4-[2-[[1-amino-3-[(3S)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;tert-butyl (3S)-3-[[3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate?

The InChIKey is XKBFFCGSTWCWGE-GATMPNCISA-N. The full InChI is InChI=1S/C33H45F3N8O3.C28H37F3N8O/c1-31(2,3)23-10-13-43(19-23)29(45)40-17-22-8-7-21(15-26(22)33(34,35)36)27-9-12-38-28(42-27)41-25(16-37)18-39-24-11-14-44(20-24)30(46)47-32(4,5)6;1-27(2,3)20-8-11-39(17-20)26(40)36-14-19-5-4-18(12-23(19)28(29,30)31)24-7-10-34-25(38-24)37-22(13-32)16-35-21-6-9-33-15-21/h7-9,12,15-16,18,23-24H,10-11,13-14,17,19-20,37H2,1-6H3,(H,40,45)(H,38,41,42);4-5,7,10,12-13,16,20-21,33H,6,8-9,11,14-15,17,32H2,1-3H3,(H,36,40)(H,34,37,38)/b25-16?,39-18+;22-13?,35-16+/t23?,24-;20?,21-/m00/s1.

What are the key properties of N-[[4-[2-[[1-amino-3-[(3S)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;tert-butyl (3S)-3-[[3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate?

N-[[4-[2-[[1-amino-3-[(3S)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;tert-butyl (3S)-3-[[3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate has a molecular weight of 1217.42 g/mol, XLogP of 10.42, 14 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[[1-amino-3-[(3S)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;tert-butyl (3S)-3-[[3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167688849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).