N-[[4-[2-[[1-amino-3-[(3S)-1-methylpyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide

C29H39F3N8O — CID 167622445

About N-[[4-[2-[[1-amino-3-[(3S)-1-methylpyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide

N-[[4-[2-[[1-amino-3-[(3S)-1-methylpyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide (PubChem CID 167622445) has the molecular formula C29H39F3N8O and a molecular weight of 572.68 g/mol. Its IUPAC name is N-[[4-[2-[[1-amino-3-[(3S)-1-methylpyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[2-[[1-amino-3-[(3S)-1-methylpyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide
• PubChem CID: 167622445
• Molecular Formula: C29H39F3N8O
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.32
• IUPAC Name: N-[[4-[2-[[1-amino-3-[(3S)-1-methylpyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide
• SMILES: CN1CC[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/C29H39F3N8O/c1-28(2,3)21-8-12-40(17-21)27(41)36-15-20-6-5-19(13-24(20)29(30,31)32)25-7-10-34-26(38-25)37-23(14-33)16-35-22-9-11-39(4)18-22/h5-7,10,13-14,16,21-22H,8-9,11-12,15,17-18,33H2,1-4H3,(H,36,41)(H,34,37,38)/b23-14?,35-16+/t21?,22-/m0/s1
• InChIKey: VUWXIWNTKHZVQQ-YORJDHSZSA-N
• XLogP: 4.73
• TPSA: 111.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-1-methylpyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide?

The IUPAC name of N-[[4-[2-[[1-amino-3-[(3S)-1-methylpyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide (CID 167622445) is N-[[4-[2-[[1-amino-3-[(3S)-1-methylpyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide.

What is the SMILES notation for N-[[4-[2-[[1-amino-3-[(3S)-1-methylpyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide?

The canonical SMILES for N-[[4-[2-[[1-amino-3-[(3S)-1-methylpyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide is CN1CC[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)-1-methylpyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide?

The InChIKey is VUWXIWNTKHZVQQ-YORJDHSZSA-N. The full InChI is InChI=1S/C29H39F3N8O/c1-28(2,3)21-8-12-40(17-21)27(41)36-15-20-6-5-19(13-24(20)29(30,31)32)25-7-10-34-26(38-25)37-23(14-33)16-35-22-9-11-39(4)18-22/h5-7,10,13-14,16,21-22H,8-9,11-12,15,17-18,33H2,1-4H3,(H,36,41)(H,34,37,38)/b23-14?,35-16+/t21?,22-/m0/s1.

What are the key properties of N-[[4-[2-[[1-amino-3-[(3S)-1-methylpyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide?

N-[[4-[2-[[1-amino-3-[(3S)-1-methylpyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide has a molecular weight of 572.68 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[[1-amino-3-[(3S)-1-methylpyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide is sourced from PubChem (CID 167622445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).