2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-4-carboxamide

C22H19ClN6O — CID 25025510

IUPAC2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-4-carboxamide
SMILESCNc1nc(NCc2ccc(NC(=O)c3ccnc(Cl)c3)cc2)c2ccccc2n1
InChIInChI=1S/C22H19ClN6O/c1-24-22-28-18-5-3-2-4-17(18)20(29-22)26-13-14-6-8-16(9-7-14)27-21(30)15-10-11-25-19(23)12-15/h2-12H,13H2,1H3,(H,27,30)(H2,24,26,28,29)
InChIKeyJIFZTSSDQGCLLR-UHFFFAOYSA-N
MW418.89 g/mol
LogP4.58
Rot. Bonds6

About 2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-4-carboxamide

2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-4-carboxamide (PubChem CID 25025510) has the molecular formula C22H19ClN6O and a molecular weight of 418.89 g/mol. Its IUPAC name is 2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-4-carboxamide
PubChem CID25025510
Molecular FormulaC22H19ClN6O
Molecular Weight418.89 g/mol
Exact Mass418.13
IUPAC Name2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-4-carboxamide
SMILESCNc1nc(NCc2ccc(NC(=O)c3ccnc(Cl)c3)cc2)c2ccccc2n1
InChIInChI=1S/C22H19ClN6O/c1-24-22-28-18-5-3-2-4-17(18)20(29-22)26-13-14-6-8-16(9-7-14)27-21(30)15-10-11-25-19(23)12-15/h2-12H,13H2,1H3,(H,27,30)(H2,24,26,28,29)
InChIKeyJIFZTSSDQGCLLR-UHFFFAOYSA-N
XLogP4.58
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.89
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-4-carboxamide (CID 25025510) is 2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-4-carboxamide is CNc1nc(NCc2ccc(NC(=O)c3ccnc(Cl)c3)cc2)c2ccccc2n1.
What is the InChIKey of 2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-4-carboxamide?
The InChIKey is JIFZTSSDQGCLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O/c1-24-22-28-18-5-3-2-4-17(18)20(29-22)26-13-14-6-8-16(9-7-14)27-21(30)15-10-11-25-19(23)12-15/h2-12H,13H2,1H3,(H,27,30)(H2,24,26,28,29).
What are the key properties of 2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-4-carboxamide?
2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-4-carboxamide has a molecular weight of 418.89 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 25025510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).