6-chloro-N-[4-[[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide

C23H21ClN6O — CID 25027105

IUPAC6-chloro-N-[4-[[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
SMILESCNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2cccc(C)c2n1
InChIInChI=1S/C23H21ClN6O/c1-14-4-3-5-18-20(14)29-23(25-2)30-21(18)27-12-15-6-9-17(10-7-15)28-22(31)16-8-11-19(24)26-13-16/h3-11,13H,12H2,1-2H3,(H,28,31)(H2,25,27,29,30)
InChIKeyQSUMUOAPGNILCM-UHFFFAOYSA-N
MW432.92 g/mol
LogP4.89
Rot. Bonds6

About 6-chloro-N-[4-[[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide

6-chloro-N-[4-[[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide (PubChem CID 25027105) has the molecular formula C23H21ClN6O and a molecular weight of 432.92 g/mol. Its IUPAC name is 6-chloro-N-[4-[[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-[[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
PubChem CID25027105
Molecular FormulaC23H21ClN6O
Molecular Weight432.92 g/mol
Exact Mass432.15
IUPAC Name6-chloro-N-[4-[[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
SMILESCNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2cccc(C)c2n1
InChIInChI=1S/C23H21ClN6O/c1-14-4-3-5-18-20(14)29-23(25-2)30-21(18)27-12-15-6-9-17(10-7-15)28-22(31)16-8-11-19(24)26-13-16/h3-11,13H,12H2,1-2H3,(H,28,31)(H2,25,27,29,30)
InChIKeyQSUMUOAPGNILCM-UHFFFAOYSA-N
XLogP4.89
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.92
LogP ≤ 54.89
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 6-chloro-N-[4-[[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[4-[[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide (CID 25027105) is 6-chloro-N-[4-[[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-[[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[4-[[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide is CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2cccc(C)c2n1.
What is the InChIKey of 6-chloro-N-[4-[[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide?
The InChIKey is QSUMUOAPGNILCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O/c1-14-4-3-5-18-20(14)29-23(25-2)30-21(18)27-12-15-6-9-17(10-7-15)28-22(31)16-8-11-19(24)26-13-16/h3-11,13H,12H2,1-2H3,(H,28,31)(H2,25,27,29,30).
What are the key properties of 6-chloro-N-[4-[[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide?
6-chloro-N-[4-[[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 432.92 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 25027105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).