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

C22H24ClFN6O2 — CID 11951498

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
SMILESCOc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN(C)C
InChIInChI=1S/C22H24ClFN6O2/c1-30(2)10-4-8-26-22(31)16-12-25-9-7-18(16)28-21-19(32-3)13-27-20(29-21)15-11-14(23)5-6-17(15)24/h5-7,9,11-13H,4,8,10H2,1-3H3,(H,26,31)(H,25,27,28,29)
InChIKeyAUXRKQGJBCSZEG-UHFFFAOYSA-N
MW458.93 g/mol
LogP3.76
Rot. Bonds9

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

4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide (PubChem CID 11951498) has the molecular formula C22H24ClFN6O2 and a molecular weight of 458.93 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
PubChem CID11951498
Molecular FormulaC22H24ClFN6O2
Molecular Weight458.93 g/mol
Exact Mass458.16
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
SMILESCOc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN(C)C
InChIInChI=1S/C22H24ClFN6O2/c1-30(2)10-4-8-26-22(31)16-12-25-9-7-18(16)28-21-19(32-3)13-27-20(29-21)15-11-14(23)5-6-17(15)24/h5-7,9,11-13H,4,8,10H2,1-3H3,(H,26,31)(H,25,27,28,29)
InChIKeyAUXRKQGJBCSZEG-UHFFFAOYSA-N
XLogP3.76
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 53.76
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-(dimethylamino)propyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide (CID 11951498) is 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide is COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN(C)C.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide?
The InChIKey is AUXRKQGJBCSZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6O2/c1-30(2)10-4-8-26-22(31)16-12-25-9-7-18(16)28-21-19(32-3)13-27-20(29-21)15-11-14(23)5-6-17(15)24/h5-7,9,11-13H,4,8,10H2,1-3H3,(H,26,31)(H,25,27,28,29).
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide has a molecular weight of 458.93 g/mol, XLogP of 3.76, 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-(dimethylamino)propyl]pyridine-3-carboxamide is sourced from PubChem (CID 11951498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).