3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide

C27H27F3N6O — CID 59374396

About 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide

3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 59374396) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 59374396
• Molecular Formula: C27H27F3N6O
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.22
• IUPAC Name: 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)[C@H]2CCN(C)C2)cc1C#Cc1cnc(N)nc1
• InChI: InChI=1S/C27H27F3N6O/c1-17-4-6-20(12-19(17)7-5-18-14-32-26(31)33-15-18)25(37)34-23-13-21(27(28,29)30)8-9-24(23)36(3)22-10-11-35(2)16-22/h4,6,8-9,12-15,22H,10-11,16H2,1-3H3,(H,34,37)(H2,31,32,33)/t22-/m0/s1
• InChIKey: JKBXAGAYGRFMKG-QFIPXVFZSA-N
• XLogP: 4.18
• TPSA: 87.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide (CID 59374396) is 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)[C@H]2CCN(C)C2)cc1C#Cc1cnc(N)nc1.

What is the InChIKey of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is JKBXAGAYGRFMKG-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-17-4-6-20(12-19(17)7-5-18-14-32-26(31)33-15-18)25(37)34-23-13-21(27(28,29)30)8-9-24(23)36(3)22-10-11-35(2)16-22/h4,6,8-9,12-15,22H,10-11,16H2,1-3H3,(H,34,37)(H2,31,32,33)/t22-/m0/s1.

What are the key properties of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?

3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 508.55 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 59374396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).