4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide

C23H21ClFN7O2 — CID 11951501

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide
SMILESCOc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCn1ccnc1
InChIInChI=1S/C23H21ClFN7O2/c1-34-20-13-29-21(16-11-15(24)3-4-18(16)25)31-22(20)30-19-5-7-26-12-17(19)23(33)28-6-2-9-32-10-8-27-14-32/h3-5,7-8,10-14H,2,6,9H2,1H3,(H,28,33)(H,26,29,30,31)
InChIKeyHKRJWZBTCPSESJ-UHFFFAOYSA-N
MW481.92 g/mol
LogP4.10
Rot. Bonds9

About 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide (PubChem CID 11951501) has the molecular formula C23H21ClFN7O2 and a molecular weight of 481.92 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide
PubChem CID11951501
Molecular FormulaC23H21ClFN7O2
Molecular Weight481.92 g/mol
Exact Mass481.14
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide
SMILESCOc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCn1ccnc1
InChIInChI=1S/C23H21ClFN7O2/c1-34-20-13-29-21(16-11-15(24)3-4-18(16)25)31-22(20)30-19-5-7-26-12-17(19)23(33)28-6-2-9-32-10-8-27-14-32/h3-5,7-8,10-14H,2,6,9H2,1H3,(H,28,33)(H,26,29,30,31)
InChIKeyHKRJWZBTCPSESJ-UHFFFAOYSA-N
XLogP4.10
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide (CID 11951501) is 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide is COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCn1ccnc1.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide?
The InChIKey is HKRJWZBTCPSESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN7O2/c1-34-20-13-29-21(16-11-15(24)3-4-18(16)25)31-22(20)30-19-5-7-26-12-17(19)23(33)28-6-2-9-32-10-8-27-14-32/h3-5,7-8,10-14H,2,6,9H2,1H3,(H,28,33)(H,26,29,30,31).
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide has a molecular weight of 481.92 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide is sourced from PubChem (CID 11951501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).