4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxamide

C25H24ClN7O2 — CID 46869518

IUPAC4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxamide
SMILESCN(C)CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccnc(Cl)c2)c1
InChIInChI=1S/C25H24ClN7O2/c1-33(2)13-20(32-24-19-8-4-7-18(23(27)34)22(19)29-14-30-24)15-5-3-6-17(11-15)31-25(35)16-9-10-28-21(26)12-16/h3-12,14,20H,13H2,1-2H3,(H2,27,34)(H,31,35)(H,29,30,32)
InChIKeyNERGHRXOVVUXNP-UHFFFAOYSA-N
MW489.97 g/mol
LogP3.74
Rot. Bonds8

About 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxamide

4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxamide (PubChem CID 46869518) has the molecular formula C25H24ClN7O2 and a molecular weight of 489.97 g/mol. Its IUPAC name is 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxamide
PubChem CID46869518
Molecular FormulaC25H24ClN7O2
Molecular Weight489.97 g/mol
Exact Mass489.17
IUPAC Name4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxamide
SMILESCN(C)CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccnc(Cl)c2)c1
InChIInChI=1S/C25H24ClN7O2/c1-33(2)13-20(32-24-19-8-4-7-18(23(27)34)22(19)29-14-30-24)15-5-3-6-17(11-15)31-25(35)16-9-10-28-21(26)12-16/h3-12,14,20H,13H2,1-2H3,(H2,27,34)(H,31,35)(H,29,30,32)
InChIKeyNERGHRXOVVUXNP-UHFFFAOYSA-N
XLogP3.74
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.97
LogP ≤ 53.74
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 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxamide (CID 46869518) is 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxamide is CN(C)CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccnc(Cl)c2)c1.
What is the InChIKey of 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is NERGHRXOVVUXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O2/c1-33(2)13-20(32-24-19-8-4-7-18(23(27)34)22(19)29-14-30-24)15-5-3-6-17(11-15)31-25(35)16-9-10-28-21(26)12-16/h3-12,14,20H,13H2,1-2H3,(H2,27,34)(H,31,35)(H,29,30,32).
What are the key properties of 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxamide?
4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 489.97 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 46869518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).