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

C23H21ClN6O2 — CID 25024934

IUPAC6-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
SMILESCNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2cc(OC)ccc2n1
InChIInChI=1S/C23H21ClN6O2/c1-25-23-29-19-9-8-17(32-2)11-18(19)21(30-23)27-12-14-3-6-16(7-4-14)28-22(31)15-5-10-20(24)26-13-15/h3-11,13H,12H2,1-2H3,(H,28,31)(H2,25,27,29,30)
InChIKeySUVBBDVKWJSHLL-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.59
Rot. Bonds7

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

6-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide (PubChem CID 25024934) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 6-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
PubChem CID25024934
Molecular FormulaC23H21ClN6O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC Name6-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
SMILESCNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2cc(OC)ccc2n1
InChIInChI=1S/C23H21ClN6O2/c1-25-23-29-19-9-8-17(32-2)11-18(19)21(30-23)27-12-14-3-6-16(7-4-14)28-22(31)15-5-10-20(24)26-13-15/h3-11,13H,12H2,1-2H3,(H,28,31)(H2,25,27,29,30)
InChIKeySUVBBDVKWJSHLL-UHFFFAOYSA-N
XLogP4.59
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide (CID 25024934) is 6-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide is CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2cc(OC)ccc2n1.
What is the InChIKey of 6-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide?
The InChIKey is SUVBBDVKWJSHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c1-25-23-29-19-9-8-17(32-2)11-18(19)21(30-23)27-12-14-3-6-16(7-4-14)28-22(31)15-5-10-20(24)26-13-15/h3-11,13H,12H2,1-2H3,(H,28,31)(H2,25,27,29,30).
What are the key properties of 6-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide?
6-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 448.91 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 25024934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).