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

C26H30ClFN6O2 — CID 11951503

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-3-carboxamide
SMILESCOc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN1CCCCC1C
InChIInChI=1S/C26H30ClFN6O2/c1-17-6-3-4-12-34(17)13-5-10-30-26(35)20-15-29-11-9-22(20)32-25-23(36-2)16-31-24(33-25)19-14-18(27)7-8-21(19)28/h7-9,11,14-17H,3-6,10,12-13H2,1-2H3,(H,30,35)(H,29,31,32,33)
InChIKeyKCZAWXOJQPFPIN-UHFFFAOYSA-N
MW513.02 g/mol
LogP5.08
Rot. Bonds9

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

4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-3-carboxamide (PubChem CID 11951503) has the molecular formula C26H30ClFN6O2 and a molecular weight of 513.02 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-3-carboxamide
PubChem CID11951503
Molecular FormulaC26H30ClFN6O2
Molecular Weight513.02 g/mol
Exact Mass512.21
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-3-carboxamide
SMILESCOc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN1CCCCC1C
InChIInChI=1S/C26H30ClFN6O2/c1-17-6-3-4-12-34(17)13-5-10-30-26(35)20-15-29-11-9-22(20)32-25-23(36-2)16-31-24(33-25)19-14-18(27)7-8-21(19)28/h7-9,11,14-17H,3-6,10,12-13H2,1-2H3,(H,30,35)(H,29,31,32,33)
InChIKeyKCZAWXOJQPFPIN-UHFFFAOYSA-N
XLogP5.08
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.02
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-methylpiperidin-1-yl)propyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-3-carboxamide (CID 11951503) is 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-3-carboxamide is COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN1CCCCC1C.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-3-carboxamide?
The InChIKey is KCZAWXOJQPFPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN6O2/c1-17-6-3-4-12-34(17)13-5-10-30-26(35)20-15-29-11-9-22(20)32-25-23(36-2)16-31-24(33-25)19-14-18(27)7-8-21(19)28/h7-9,11,14-17H,3-6,10,12-13H2,1-2H3,(H,30,35)(H,29,31,32,33).
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-3-carboxamide has a molecular weight of 513.02 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-methylpiperidin-1-yl)propyl]pyridine-3-carboxamide is sourced from PubChem (CID 11951503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).