2-methoxy-5-[4-[3-[1-(3-methylpiperazin-1-yl)ethenyl]phenyl]quinazolin-6-yl]pyridine-3-carbonitrile

C28H26N6O — CID 123570935

IUPAC2-methoxy-5-[4-[3-[1-(3-methylpiperazin-1-yl)ethenyl]phenyl]quinazolin-6-yl]pyridine-3-carbonitrile
SMILESC=C(c1cccc(-c2ncnc3ccc(-c4cnc(OC)c(C#N)c4)cc23)c1)N1CCNC(C)C1
InChIInChI=1S/C28H26N6O/c1-18-16-34(10-9-30-18)19(2)20-5-4-6-22(11-20)27-25-13-21(7-8-26(25)32-17-33-27)24-12-23(14-29)28(35-3)31-15-24/h4-8,11-13,15,17-18,30H,2,9-10,16H2,1,3H3
InChIKeyMKDMKLKOEGSRHP-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.50
Rot. Bonds5

About 2-methoxy-5-[4-[3-[1-(3-methylpiperazin-1-yl)ethenyl]phenyl]quinazolin-6-yl]pyridine-3-carbonitrile

2-methoxy-5-[4-[3-[1-(3-methylpiperazin-1-yl)ethenyl]phenyl]quinazolin-6-yl]pyridine-3-carbonitrile (PubChem CID 123570935) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is 2-methoxy-5-[4-[3-[1-(3-methylpiperazin-1-yl)ethenyl]phenyl]quinazolin-6-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-methoxy-5-[4-[3-[1-(3-methylpiperazin-1-yl)ethenyl]phenyl]quinazolin-6-yl]pyridine-3-carbonitrile
PubChem CID123570935
Molecular FormulaC28H26N6O
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC Name2-methoxy-5-[4-[3-[1-(3-methylpiperazin-1-yl)ethenyl]phenyl]quinazolin-6-yl]pyridine-3-carbonitrile
SMILESC=C(c1cccc(-c2ncnc3ccc(-c4cnc(OC)c(C#N)c4)cc23)c1)N1CCNC(C)C1
InChIInChI=1S/C28H26N6O/c1-18-16-34(10-9-30-18)19(2)20-5-4-6-22(11-20)27-25-13-21(7-8-26(25)32-17-33-27)24-12-23(14-29)28(35-3)31-15-24/h4-8,11-13,15,17-18,30H,2,9-10,16H2,1,3H3
InChIKeyMKDMKLKOEGSRHP-UHFFFAOYSA-N
XLogP4.50
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methoxy-5-[4-[3-[1-(3-methylpiperazin-1-yl)ethenyl]phenyl]quinazolin-6-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

[3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(3-propan-2-ylpiperazin-1-yl)methanone
CID 123471694
1-[4-[3-[6-(6-methoxy-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone
CID 71550829
(3-ethylpiperazin-1-yl)-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]methanone
CID 123637401
methane;[3-[6-(2-methoxypyrimidin-5-yl)quinazolin-4-yl]phenyl]-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 157494282
[3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 78107764
6-(3,4-dimethoxyphenyl)-4-(3-methoxyphenyl)quinazoline
CID 25054919
2-methoxy-5-[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]benzamide
CID 163497559
2-methoxypyridine-3,5-dicarbonitrile
CID 84650868
(2S)-2-[[6-(5-cyano-6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]-N-[2-(diethylamino)ethyl]propanamide
CID 175431191
cyclopropyl-[4-[3-[(3R)-3-methylpiperazine-1-carbonyl]phenyl]phenyl]methanone
CID 126425652
[(3S)-3-methylpiperazin-1-yl]-[3-(4-methylsulfonylphenyl)phenyl]methanone
CID 125169525
3-(6-bromoquinazolin-4-yl)benzonitrile
CID 68516089

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[4-[3-[1-(3-methylpiperazin-1-yl)ethenyl]phenyl]quinazolin-6-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-methoxy-5-[4-[3-[1-(3-methylpiperazin-1-yl)ethenyl]phenyl]quinazolin-6-yl]pyridine-3-carbonitrile (CID 123570935) is 2-methoxy-5-[4-[3-[1-(3-methylpiperazin-1-yl)ethenyl]phenyl]quinazolin-6-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-methoxy-5-[4-[3-[1-(3-methylpiperazin-1-yl)ethenyl]phenyl]quinazolin-6-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-methoxy-5-[4-[3-[1-(3-methylpiperazin-1-yl)ethenyl]phenyl]quinazolin-6-yl]pyridine-3-carbonitrile is C=C(c1cccc(-c2ncnc3ccc(-c4cnc(OC)c(C#N)c4)cc23)c1)N1CCNC(C)C1.
What is the InChIKey of 2-methoxy-5-[4-[3-[1-(3-methylpiperazin-1-yl)ethenyl]phenyl]quinazolin-6-yl]pyridine-3-carbonitrile?
The InChIKey is MKDMKLKOEGSRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O/c1-18-16-34(10-9-30-18)19(2)20-5-4-6-22(11-20)27-25-13-21(7-8-26(25)32-17-33-27)24-12-23(14-29)28(35-3)31-15-24/h4-8,11-13,15,17-18,30H,2,9-10,16H2,1,3H3.
What are the key properties of 2-methoxy-5-[4-[3-[1-(3-methylpiperazin-1-yl)ethenyl]phenyl]quinazolin-6-yl]pyridine-3-carbonitrile?
2-methoxy-5-[4-[3-[1-(3-methylpiperazin-1-yl)ethenyl]phenyl]quinazolin-6-yl]pyridine-3-carbonitrile has a molecular weight of 462.56 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[4-[3-[1-(3-methylpiperazin-1-yl)ethenyl]phenyl]quinazolin-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 123570935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).