4-[[(1R)-1-cyclobutylethyl]amino]-6-(methylideneamino)-5-[(2-phenylpyrrolidin-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-2-carboxylic acid

C31H35F3N6O2 — CID 134467795

About 4-[[(1R)-1-cyclobutylethyl]amino]-6-(methylideneamino)-5-[(2-phenylpyrrolidin-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-2-carboxylic acid

4-[[(1R)-1-cyclobutylethyl]amino]-6-(methylideneamino)-5-[(2-phenylpyrrolidin-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-2-carboxylic acid (PubChem CID 134467795) has the molecular formula C31H35F3N6O2 and a molecular weight of 580.66 g/mol. Its IUPAC name is 4-[[(1R)-1-cyclobutylethyl]amino]-6-(methylideneamino)-5-[(2-phenylpyrrolidin-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(1R)-1-cyclobutylethyl]amino]-6-(methylideneamino)-5-[(2-phenylpyrrolidin-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-2-carboxylic acid
• PubChem CID: 134467795
• Molecular Formula: C31H35F3N6O2
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.28
• IUPAC Name: 4-[[(1R)-1-cyclobutylethyl]amino]-6-(methylideneamino)-5-[(2-phenylpyrrolidin-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-2-carboxylic acid
• SMILES: C=Nc1nc(C(=O)O)nc(N[C@H](C)C2CCC2)c1N(Cc1ccc(C(F)(F)F)cc1)CN1CCCC1c1ccccc1
• InChI: InChI=1S/C31H35F3N6O2/c1-20(22-10-6-11-22)36-28-26(27(35-2)37-29(38-28)30(41)42)40(18-21-13-15-24(16-14-21)31(32,33)34)19-39-17-7-12-25(39)23-8-4-3-5-9-23/h3-5,8-9,13-16,20,22,25H,2,6-7,10-12,17-19H2,1H3,(H,41,42)(H,36,37,38)/t20-,25?/m1/s1
• InChIKey: LTAZQBXUGMSCCY-VGOKPJQXSA-N
• XLogP: 6.93
• TPSA: 93.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
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 4-[[(1R)-1-cyclobutylethyl]amino]-6-(methylideneamino)-5-[(2-phenylpyrrolidin-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-2-carboxylic acid?

The IUPAC name of 4-[[(1R)-1-cyclobutylethyl]amino]-6-(methylideneamino)-5-[(2-phenylpyrrolidin-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-2-carboxylic acid (CID 134467795) is 4-[[(1R)-1-cyclobutylethyl]amino]-6-(methylideneamino)-5-[(2-phenylpyrrolidin-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-2-carboxylic acid.

What is the SMILES notation for 4-[[(1R)-1-cyclobutylethyl]amino]-6-(methylideneamino)-5-[(2-phenylpyrrolidin-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-2-carboxylic acid?

The canonical SMILES for 4-[[(1R)-1-cyclobutylethyl]amino]-6-(methylideneamino)-5-[(2-phenylpyrrolidin-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-2-carboxylic acid is C=Nc1nc(C(=O)O)nc(N[C@H](C)C2CCC2)c1N(Cc1ccc(C(F)(F)F)cc1)CN1CCCC1c1ccccc1.

What is the InChIKey of 4-[[(1R)-1-cyclobutylethyl]amino]-6-(methylideneamino)-5-[(2-phenylpyrrolidin-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-2-carboxylic acid?

The InChIKey is LTAZQBXUGMSCCY-VGOKPJQXSA-N. The full InChI is InChI=1S/C31H35F3N6O2/c1-20(22-10-6-11-22)36-28-26(27(35-2)37-29(38-28)30(41)42)40(18-21-13-15-24(16-14-21)31(32,33)34)19-39-17-7-12-25(39)23-8-4-3-5-9-23/h3-5,8-9,13-16,20,22,25H,2,6-7,10-12,17-19H2,1H3,(H,41,42)(H,36,37,38)/t20-,25?/m1/s1.

What are the key properties of 4-[[(1R)-1-cyclobutylethyl]amino]-6-(methylideneamino)-5-[(2-phenylpyrrolidin-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-2-carboxylic acid?

4-[[(1R)-1-cyclobutylethyl]amino]-6-(methylideneamino)-5-[(2-phenylpyrrolidin-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-2-carboxylic acid has a molecular weight of 580.66 g/mol, XLogP of 6.93, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-cyclobutylethyl]amino]-6-(methylideneamino)-5-[(2-phenylpyrrolidin-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 134467795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).