4-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide

C24H22ClN5O2 — CID 25024737

IUPAC4-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESCNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2cc(OC)ccc2n1
InChIInChI=1S/C24H22ClN5O2/c1-26-24-29-21-12-11-19(32-2)13-20(21)22(30-24)27-14-15-3-9-18(10-4-15)28-23(31)16-5-7-17(25)8-6-16/h3-13H,14H2,1-2H3,(H,28,31)(H2,26,27,29,30)
InChIKeyXKLWQTLHHAUMEZ-UHFFFAOYSA-N
MW447.93 g/mol
LogP5.20
Rot. Bonds7

About 4-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide

4-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide (PubChem CID 25024737) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 4-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
PubChem CID25024737
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name4-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESCNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2cc(OC)ccc2n1
InChIInChI=1S/C24H22ClN5O2/c1-26-24-29-21-12-11-19(32-2)13-20(21)22(30-24)27-14-15-3-9-18(10-4-15)28-23(31)16-5-7-17(25)8-6-16/h3-13H,14H2,1-2H3,(H,28,31)(H2,26,27,29,30)
InChIKeyXKLWQTLHHAUMEZ-UHFFFAOYSA-N
XLogP5.20
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.93
LogP ≤ 55.20
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-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide (CID 25024737) is 4-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide is CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2cc(OC)ccc2n1.
What is the InChIKey of 4-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The InChIKey is XKLWQTLHHAUMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-26-24-29-21-12-11-19(32-2)13-20(21)22(30-24)27-14-15-3-9-18(10-4-15)28-23(31)16-5-7-17(25)8-6-16/h3-13H,14H2,1-2H3,(H,28,31)(H2,26,27,29,30).
What are the key properties of 4-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
4-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide has a molecular weight of 447.93 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[[6-methoxy-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 25024737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).