N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide

C30H31F3N8O2 — CID 58973057

About N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide

N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide (PubChem CID 58973057) has the molecular formula C30H31F3N8O2 and a molecular weight of 592.63 g/mol. Its IUPAC name is N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
• PubChem CID: 58973057
• Molecular Formula: C30H31F3N8O2
• Molecular Weight: 592.63 g/mol
• Exact Mass: 592.25
• IUPAC Name: N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cc(OC[C@@H]3CCCN3)cc(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NC2CC2)ncn1
• InChI: InChI=1S/C30H31F3N8O2/c1-18-4-5-22(14-25(18)40-29-35-9-10-41(29)27-15-26(36-17-37-27)38-21-6-7-21)39-28(42)19-11-20(30(31,32)33)13-24(12-19)43-16-23-3-2-8-34-23/h4-5,9-15,17,21,23,34H,2-3,6-8,16H2,1H3,(H,35,40)(H,39,42)(H,36,37,38)/t23-/m0/s1
• InChIKey: BKASEKUUAJLPOS-QHCPKHFHSA-N
• XLogP: 5.69
• TPSA: 118.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.63
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide (CID 58973057) is N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(OC[C@@H]3CCCN3)cc(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NC2CC2)ncn1.

What is the InChIKey of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?

The InChIKey is BKASEKUUAJLPOS-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H31F3N8O2/c1-18-4-5-22(14-25(18)40-29-35-9-10-41(29)27-15-26(36-17-37-27)38-21-6-7-21)39-28(42)19-11-20(30(31,32)33)13-24(12-19)43-16-23-3-2-8-34-23/h4-5,9-15,17,21,23,34H,2-3,6-8,16H2,1H3,(H,35,40)(H,39,42)(H,36,37,38)/t23-/m0/s1.

What are the key properties of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?

N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide has a molecular weight of 592.63 g/mol, XLogP of 5.69, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58973057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).