6-chloro-N-[4-[[[2-(dimethylamino)-6-ethenylquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide

C25H23ClN6O — CID 25026714

IUPAC6-chloro-N-[4-[[[2-(dimethylamino)-6-ethenylquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
SMILESC=Cc1ccc2nc(N(C)C)nc(NCc3ccc(NC(=O)c4ccc(Cl)nc4)cc3)c2c1
InChIInChI=1S/C25H23ClN6O/c1-4-16-7-11-21-20(13-16)23(31-25(30-21)32(2)3)28-14-17-5-9-19(10-6-17)29-24(33)18-8-12-22(26)27-15-18/h4-13,15H,1,14H2,2-3H3,(H,29,33)(H,28,30,31)
InChIKeySACAWJSUCOAUFA-UHFFFAOYSA-N
MW458.95 g/mol
LogP5.25
Rot. Bonds7

About 6-chloro-N-[4-[[[2-(dimethylamino)-6-ethenylquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide

6-chloro-N-[4-[[[2-(dimethylamino)-6-ethenylquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide (PubChem CID 25026714) has the molecular formula C25H23ClN6O and a molecular weight of 458.95 g/mol. Its IUPAC name is 6-chloro-N-[4-[[[2-(dimethylamino)-6-ethenylquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-[[[2-(dimethylamino)-6-ethenylquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
PubChem CID25026714
Molecular FormulaC25H23ClN6O
Molecular Weight458.95 g/mol
Exact Mass458.16
IUPAC Name6-chloro-N-[4-[[[2-(dimethylamino)-6-ethenylquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
SMILESC=Cc1ccc2nc(N(C)C)nc(NCc3ccc(NC(=O)c4ccc(Cl)nc4)cc3)c2c1
InChIInChI=1S/C25H23ClN6O/c1-4-16-7-11-21-20(13-16)23(31-25(30-21)32(2)3)28-14-17-5-9-19(10-6-17)29-24(33)18-8-12-22(26)27-15-18/h4-13,15H,1,14H2,2-3H3,(H,29,33)(H,28,30,31)
InChIKeySACAWJSUCOAUFA-UHFFFAOYSA-N
XLogP5.25
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.25
H-Bond Donors ≤ 52
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-[[[2-(dimethylamino)-6-ethenylquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[4-[[[2-(dimethylamino)-6-ethenylquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide (CID 25026714) is 6-chloro-N-[4-[[[2-(dimethylamino)-6-ethenylquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-[[[2-(dimethylamino)-6-ethenylquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[4-[[[2-(dimethylamino)-6-ethenylquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide is C=Cc1ccc2nc(N(C)C)nc(NCc3ccc(NC(=O)c4ccc(Cl)nc4)cc3)c2c1.
What is the InChIKey of 6-chloro-N-[4-[[[2-(dimethylamino)-6-ethenylquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide?
The InChIKey is SACAWJSUCOAUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O/c1-4-16-7-11-21-20(13-16)23(31-25(30-21)32(2)3)28-14-17-5-9-19(10-6-17)29-24(33)18-8-12-22(26)27-15-18/h4-13,15H,1,14H2,2-3H3,(H,29,33)(H,28,30,31).
What are the key properties of 6-chloro-N-[4-[[[2-(dimethylamino)-6-ethenylquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide?
6-chloro-N-[4-[[[2-(dimethylamino)-6-ethenylquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 458.95 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[[[2-(dimethylamino)-6-ethenylquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 25026714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).