3-[8-(4-methoxyphenyl)-7-oxo-2-piperazin-1-ylpteridin-6-yl]benzonitrile

C24H21N7O2 — CID 3232760

IUPAC3-[8-(4-methoxyphenyl)-7-oxo-2-piperazin-1-ylpteridin-6-yl]benzonitrile
SMILESCOc1ccc(-n2c(=O)c(-c3cccc(C#N)c3)nc3cnc(N4CCNCC4)nc32)cc1
InChIInChI=1S/C24H21N7O2/c1-33-19-7-5-18(6-8-19)31-22-20(15-27-24(29-22)30-11-9-26-10-12-30)28-21(23(31)32)17-4-2-3-16(13-17)14-25/h2-8,13,15,26H,9-12H2,1H3
InChIKeySWMHYVXJFQIYOL-UHFFFAOYSA-N
MW439.48 g/mol
LogP2.13
Rot. Bonds4

About 3-[8-(4-methoxyphenyl)-7-oxo-2-piperazin-1-ylpteridin-6-yl]benzonitrile

3-[8-(4-methoxyphenyl)-7-oxo-2-piperazin-1-ylpteridin-6-yl]benzonitrile (PubChem CID 3232760) has the molecular formula C24H21N7O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 3-[8-(4-methoxyphenyl)-7-oxo-2-piperazin-1-ylpteridin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-(4-methoxyphenyl)-7-oxo-2-piperazin-1-ylpteridin-6-yl]benzonitrile
PubChem CID3232760
Molecular FormulaC24H21N7O2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name3-[8-(4-methoxyphenyl)-7-oxo-2-piperazin-1-ylpteridin-6-yl]benzonitrile
SMILESCOc1ccc(-n2c(=O)c(-c3cccc(C#N)c3)nc3cnc(N4CCNCC4)nc32)cc1
InChIInChI=1S/C24H21N7O2/c1-33-19-7-5-18(6-8-19)31-22-20(15-27-24(29-22)30-11-9-26-10-12-30)28-21(23(31)32)17-4-2-3-16(13-17)14-25/h2-8,13,15,26H,9-12H2,1H3
InChIKeySWMHYVXJFQIYOL-UHFFFAOYSA-N
XLogP2.13
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Pyrido[2,3-d]pyrimidin-7-one deriv. 28
CID 5328641
2-(4-(2-diethylaminoethoxy)phenylamino)-8-ethyl-6-phenyl-8H-pyrido(2,3-d)pyrimidin-7-one
CID 5328650
2,6-dimethylphenyl N-(4-methoxyphenyl)-N-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)carbamate
CID 11844350
N-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 166625820
3-(2-(4-methoxyphenyl)-3-oxo-6-(3-(trifluoromethyl)benzylamino)pyrido[2,3-b]pyrazin-4(3H)-yl)propanamide
CID 24830062
N-(2-(2-(4-methoxyphenyl)-3-oxo-6-(3-(trifluoromethyl)benzylamino)pyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24830389
N-[2-[6-(benzylamino)-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide
CID 24830706
N-(2-(2-(4-methoxyphenyl)-6-(3-methylbenzylamino)-3-oxopyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24831014
N-(cyanomethyl)-4-(2-(4-(3-(diethylamino)propoxy)phenylamino)pyrimidin-4-yl)benzamide
CID 25063025
N-(2-morpholinoethyl)-3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzamide
CID 44194683
2-[[5-Cyano-2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
CID 44526759
2-(4-Methoxyanilino)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepin-6-one
CID 45379346

Frequently Asked Questions

What is the IUPAC name of 3-[8-(4-methoxyphenyl)-7-oxo-2-piperazin-1-ylpteridin-6-yl]benzonitrile?
The IUPAC name of 3-[8-(4-methoxyphenyl)-7-oxo-2-piperazin-1-ylpteridin-6-yl]benzonitrile (CID 3232760) is 3-[8-(4-methoxyphenyl)-7-oxo-2-piperazin-1-ylpteridin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-(4-methoxyphenyl)-7-oxo-2-piperazin-1-ylpteridin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-(4-methoxyphenyl)-7-oxo-2-piperazin-1-ylpteridin-6-yl]benzonitrile is COc1ccc(-n2c(=O)c(-c3cccc(C#N)c3)nc3cnc(N4CCNCC4)nc32)cc1.
What is the InChIKey of 3-[8-(4-methoxyphenyl)-7-oxo-2-piperazin-1-ylpteridin-6-yl]benzonitrile?
The InChIKey is SWMHYVXJFQIYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2/c1-33-19-7-5-18(6-8-19)31-22-20(15-27-24(29-22)30-11-9-26-10-12-30)28-21(23(31)32)17-4-2-3-16(13-17)14-25/h2-8,13,15,26H,9-12H2,1H3.
What are the key properties of 3-[8-(4-methoxyphenyl)-7-oxo-2-piperazin-1-ylpteridin-6-yl]benzonitrile?
3-[8-(4-methoxyphenyl)-7-oxo-2-piperazin-1-ylpteridin-6-yl]benzonitrile has a molecular weight of 439.48 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(4-methoxyphenyl)-7-oxo-2-piperazin-1-ylpteridin-6-yl]benzonitrile is sourced from PubChem (CID 3232760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).