N-[3-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide

C26H28F3N7O — CID 162544598

About N-[3-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide

N-[3-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide (PubChem CID 162544598) has the molecular formula C26H28F3N7O and a molecular weight of 511.55 g/mol. Its IUPAC name is N-[3-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide
• PubChem CID: 162544598
• Molecular Formula: C26H28F3N7O
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.23
• IUPAC Name: N-[3-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1N(N)/C=C(\N)c1cncnc1
• InChI: InChI=1S/C26H28F3N7O/c1-17-4-5-22(11-24(17)36(31)15-23(30)20-12-32-16-33-13-20)34-25(37)19-8-18(14-35-6-2-3-7-35)9-21(10-19)26(27,28)29/h4-5,8-13,15-16H,2-3,6-7,14,30-31H2,1H3,(H,34,37)/b23-15-
• InChIKey: VURAQECCITTWCR-HAHDFKILSA-N
• XLogP: 4.29
• TPSA: 113.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide (CID 162544598) is N-[3-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1N(N)/C=C(\N)c1cncnc1.

What is the InChIKey of N-[3-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide?

The InChIKey is VURAQECCITTWCR-HAHDFKILSA-N. The full InChI is InChI=1S/C26H28F3N7O/c1-17-4-5-22(11-24(17)36(31)15-23(30)20-12-32-16-33-13-20)34-25(37)19-8-18(14-35-6-2-3-7-35)9-21(10-19)26(27,28)29/h4-5,8-13,15-16H,2-3,6-7,14,30-31H2,1H3,(H,34,37)/b23-15-.

What are the key properties of N-[3-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide?

N-[3-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide has a molecular weight of 511.55 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 162544598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).