N-[4-[[7-hydroxy-6-methoxy-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]phenyl]benzamide

C29H26N6O3 — CID 137083630

IUPACN-[4-[[7-hydroxy-6-methoxy-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]phenyl]benzamide
SMILESCOc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(NCCc3ccccn3)nc2cc1O
InChIInChI=1S/C29H26N6O3/c1-38-26-17-23-24(18-25(26)36)34-29(31-16-14-20-9-5-6-15-30-20)35-27(23)32-21-10-12-22(13-11-21)33-28(37)19-7-3-2-4-8-19/h2-13,15,17-18,36H,14,16H2,1H3,(H,33,37)(H2,31,32,34,35)
InChIKeyLCHQFTFHRSXLRC-UHFFFAOYSA-N
MW506.57 g/mol
LogP5.39
Rot. Bonds9

About N-[4-[[7-hydroxy-6-methoxy-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]phenyl]benzamide

N-[4-[[7-hydroxy-6-methoxy-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]phenyl]benzamide (PubChem CID 137083630) has the molecular formula C29H26N6O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is N-[4-[[7-hydroxy-6-methoxy-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[7-hydroxy-6-methoxy-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]phenyl]benzamide
PubChem CID137083630
Molecular FormulaC29H26N6O3
Molecular Weight506.57 g/mol
Exact Mass506.21
IUPAC NameN-[4-[[7-hydroxy-6-methoxy-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]phenyl]benzamide
SMILESCOc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(NCCc3ccccn3)nc2cc1O
InChIInChI=1S/C29H26N6O3/c1-38-26-17-23-24(18-25(26)36)34-29(31-16-14-20-9-5-6-15-30-20)35-27(23)32-21-10-12-22(13-11-21)33-28(37)19-7-3-2-4-8-19/h2-13,15,17-18,36H,14,16H2,1H3,(H,33,37)(H2,31,32,34,35)
InChIKeyLCHQFTFHRSXLRC-UHFFFAOYSA-N
XLogP5.39
TPSA121.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-hydroxy-6-methoxy-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]phenyl]benzamide?
The IUPAC name of N-[4-[[7-hydroxy-6-methoxy-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]phenyl]benzamide (CID 137083630) is N-[4-[[7-hydroxy-6-methoxy-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for N-[4-[[7-hydroxy-6-methoxy-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for N-[4-[[7-hydroxy-6-methoxy-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]phenyl]benzamide is COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(NCCc3ccccn3)nc2cc1O.
What is the InChIKey of N-[4-[[7-hydroxy-6-methoxy-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]phenyl]benzamide?
The InChIKey is LCHQFTFHRSXLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3/c1-38-26-17-23-24(18-25(26)36)34-29(31-16-14-20-9-5-6-15-30-20)35-27(23)32-21-10-12-22(13-11-21)33-28(37)19-7-3-2-4-8-19/h2-13,15,17-18,36H,14,16H2,1H3,(H,33,37)(H2,31,32,34,35).
What are the key properties of N-[4-[[7-hydroxy-6-methoxy-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]phenyl]benzamide?
N-[4-[[7-hydroxy-6-methoxy-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]phenyl]benzamide has a molecular weight of 506.57 g/mol, XLogP of 5.39, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[7-hydroxy-6-methoxy-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 137083630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).