N-[3-[3-[4-amino-6-(nonan-4-ylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-2-fluoro-5-(trifluoromethyl)benzamide

C31H34F4N6O — CID 145120432

About N-[3-[3-[4-amino-6-(nonan-4-ylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-2-fluoro-5-(trifluoromethyl)benzamide

N-[3-[3-[4-amino-6-(nonan-4-ylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 145120432) has the molecular formula C31H34F4N6O and a molecular weight of 582.65 g/mol. Its IUPAC name is N-[3-[3-[4-amino-6-(nonan-4-ylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[3-[4-amino-6-(nonan-4-ylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-2-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 145120432
• Molecular Formula: C31H34F4N6O
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.27
• IUPAC Name: N-[3-[3-[4-amino-6-(nonan-4-ylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-2-fluoro-5-(trifluoromethyl)benzamide
• SMILES: [H]/N=C(\C#Cc1cc(NC(=O)c2cc(C(F)(F)F)ccc2F)ccc1C)c1c(N)ncnc1NC(CCC)CCCCC
• InChI: InChI=1S/C31H34F4N6O/c1-4-6-7-9-22(8-5-2)40-29-27(28(37)38-18-39-29)26(36)15-11-20-16-23(13-10-19(20)3)41-30(42)24-17-21(31(33,34)35)12-14-25(24)32/h10,12-14,16-18,22,36H,4-9H2,1-3H3,(H,41,42)(H3,37,38,39,40)/b36-26+
• InChIKey: BWPGMFSFYYAHCO-LZBRRTOVSA-N
• XLogP: 7.36
• TPSA: 116.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-amino-6-(nonan-4-ylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-2-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[3-[4-amino-6-(nonan-4-ylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-2-fluoro-5-(trifluoromethyl)benzamide (CID 145120432) is N-[3-[3-[4-amino-6-(nonan-4-ylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-2-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[3-[4-amino-6-(nonan-4-ylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-2-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[3-[4-amino-6-(nonan-4-ylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-2-fluoro-5-(trifluoromethyl)benzamide is [H]/N=C(\C#Cc1cc(NC(=O)c2cc(C(F)(F)F)ccc2F)ccc1C)c1c(N)ncnc1NC(CCC)CCCCC.

What is the InChIKey of N-[3-[3-[4-amino-6-(nonan-4-ylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-2-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is BWPGMFSFYYAHCO-LZBRRTOVSA-N. The full InChI is InChI=1S/C31H34F4N6O/c1-4-6-7-9-22(8-5-2)40-29-27(28(37)38-18-39-29)26(36)15-11-20-16-23(13-10-19(20)3)41-30(42)24-17-21(31(33,34)35)12-14-25(24)32/h10,12-14,16-18,22,36H,4-9H2,1-3H3,(H,41,42)(H3,37,38,39,40)/b36-26+.

What are the key properties of N-[3-[3-[4-amino-6-(nonan-4-ylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-2-fluoro-5-(trifluoromethyl)benzamide?

N-[3-[3-[4-amino-6-(nonan-4-ylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 582.65 g/mol, XLogP of 7.36, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[4-amino-6-(nonan-4-ylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 145120432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).