4-[[3-[[6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide

C25H25N7O3 — CID 66763975

IUPAC4-[[3-[[6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCN(CCO)c1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cn1
InChIInChI=1S/C25H25N7O3/c1-32(10-11-33)21-9-8-17(14-27-21)25(35)31-18-5-2-4-16(12-18)13-28-24-20-7-3-6-19(23(26)34)22(20)29-15-30-24/h2-9,12,14-15,33H,10-11,13H2,1H3,(H2,26,34)(H,31,35)(H,28,29,30)
InChIKeyQCETXMLIFLYKQH-UHFFFAOYSA-N
MW471.52 g/mol
LogP2.42
Rot. Bonds9

About 4-[[3-[[6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[[6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66763975) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 4-[[3-[[6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[[6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66763975
Molecular FormulaC25H25N7O3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name4-[[3-[[6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCN(CCO)c1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cn1
InChIInChI=1S/C25H25N7O3/c1-32(10-11-33)21-9-8-17(14-27-21)25(35)31-18-5-2-4-16(12-18)13-28-24-20-7-3-6-19(23(26)34)22(20)29-15-30-24/h2-9,12,14-15,33H,10-11,13H2,1H3,(H2,26,34)(H,31,35)(H,28,29,30)
InChIKeyQCETXMLIFLYKQH-UHFFFAOYSA-N
XLogP2.42
TPSA146.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[[6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66763975) is 4-[[3-[[6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[[6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[[6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide is CN(CCO)c1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cn1.
What is the InChIKey of 4-[[3-[[6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is QCETXMLIFLYKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c1-32(10-11-33)21-9-8-17(14-27-21)25(35)31-18-5-2-4-16(12-18)13-28-24-20-7-3-6-19(23(26)34)22(20)29-15-30-24/h2-9,12,14-15,33H,10-11,13H2,1H3,(H2,26,34)(H,31,35)(H,28,29,30).
What are the key properties of 4-[[3-[[6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[[6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 471.52 g/mol, XLogP of 2.42, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).