4-chloro-N-[4-[[[7-methyl-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide

C30H27ClN6O — CID 68943946

IUPAC4-chloro-N-[4-[[[7-methyl-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)nc(NCCc3ccccn3)nc2c1
InChIInChI=1S/C30H27ClN6O/c1-20-5-14-26-27(18-20)36-30(33-17-15-24-4-2-3-16-32-24)37-28(26)34-19-21-6-12-25(13-7-21)35-29(38)22-8-10-23(31)11-9-22/h2-14,16,18H,15,17,19H2,1H3,(H,35,38)(H2,33,34,36,37)
InChIKeyFUIUGMVSXLFMNI-UHFFFAOYSA-N
MW523.04 g/mol
LogP6.51
Rot. Bonds9

About 4-chloro-N-[4-[[[7-methyl-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide

4-chloro-N-[4-[[[7-methyl-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide (PubChem CID 68943946) has the molecular formula C30H27ClN6O and a molecular weight of 523.04 g/mol. Its IUPAC name is 4-chloro-N-[4-[[[7-methyl-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[[7-methyl-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
PubChem CID68943946
Molecular FormulaC30H27ClN6O
Molecular Weight523.04 g/mol
Exact Mass522.19
IUPAC Name4-chloro-N-[4-[[[7-methyl-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)nc(NCCc3ccccn3)nc2c1
InChIInChI=1S/C30H27ClN6O/c1-20-5-14-26-27(18-20)36-30(33-17-15-24-4-2-3-16-32-24)37-28(26)34-19-21-6-12-25(13-7-21)35-29(38)22-8-10-23(31)11-9-22/h2-14,16,18H,15,17,19H2,1H3,(H,35,38)(H2,33,34,36,37)
InChIKeyFUIUGMVSXLFMNI-UHFFFAOYSA-N
XLogP6.51
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.04
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[[7-methyl-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[[7-methyl-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide (CID 68943946) is 4-chloro-N-[4-[[[7-methyl-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[[7-methyl-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[[7-methyl-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide is Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)nc(NCCc3ccccn3)nc2c1.
What is the InChIKey of 4-chloro-N-[4-[[[7-methyl-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The InChIKey is FUIUGMVSXLFMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN6O/c1-20-5-14-26-27(18-20)36-30(33-17-15-24-4-2-3-16-32-24)37-28(26)34-19-21-6-12-25(13-7-21)35-29(38)22-8-10-23(31)11-9-22/h2-14,16,18H,15,17,19H2,1H3,(H,35,38)(H2,33,34,36,37).
What are the key properties of 4-chloro-N-[4-[[[7-methyl-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
4-chloro-N-[4-[[[7-methyl-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide has a molecular weight of 523.04 g/mol, XLogP of 6.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[[7-methyl-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 68943946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).