4-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carbonyl]benzonitrile

C26H24N8O3 — CID 11785248

IUPAC4-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carbonyl]benzonitrile
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)c5ccc(C#N)cc5)CC4)c3n2)cc1OC
InChIInChI=1S/C26H24N8O3/c1-36-20-8-7-18(13-21(20)37-2)19-15-29-23-22(30-19)24(32-26(28)31-23)33-9-11-34(12-10-33)25(35)17-5-3-16(14-27)4-6-17/h3-8,13,15H,9-12H2,1-2H3,(H2,28,29,31,32)
InChIKeyXAFIPXQXAVYGTI-UHFFFAOYSA-N
MW496.53 g/mol
LogP2.52
Rot. Bonds5

About 4-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carbonyl]benzonitrile

4-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carbonyl]benzonitrile (PubChem CID 11785248) has the molecular formula C26H24N8O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is 4-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carbonyl]benzonitrile
PubChem CID11785248
Molecular FormulaC26H24N8O3
Molecular Weight496.53 g/mol
Exact Mass496.20
IUPAC Name4-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carbonyl]benzonitrile
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)c5ccc(C#N)cc5)CC4)c3n2)cc1OC
InChIInChI=1S/C26H24N8O3/c1-36-20-8-7-18(13-21(20)37-2)19-15-29-23-22(30-19)24(32-26(28)31-23)33-9-11-34(12-10-33)25(35)17-5-3-16(14-27)4-6-17/h3-8,13,15H,9-12H2,1-2H3,(H2,28,29,31,32)
InChIKeyXAFIPXQXAVYGTI-UHFFFAOYSA-N
XLogP2.52
TPSA143.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 11237571
4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-methyl-N-phenylpiperazine-1-carboxamide
CID 11318021
(2-chlorophenyl) 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carboxylate
CID 11329883
4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-cyano-N'-(4-methylphenyl)piperazine-1-carboximidamide
CID 110171974
6-(3,4-dimethoxyphenyl)-4-(4-pentylpiperazin-1-yl)pteridin-2-amine
CID 69458973
4-(4-cyclopentylpiperazin-1-yl)-6-(3,4-dimethoxyphenyl)pteridin-2-amine
CID 11453334
[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]-morpholin-4-ylmethanone
CID 68775123
1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-4-(4-azidophenyl)butan-1-one
CID 110171971
4-[4-(2-aminopentyl)piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine
CID 69461952
6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 31662337
4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine
CID 11364490
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carbonyl]benzonitrile (CID 11785248) is 4-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carbonyl]benzonitrile is COc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)c5ccc(C#N)cc5)CC4)c3n2)cc1OC.
What is the InChIKey of 4-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is XAFIPXQXAVYGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O3/c1-36-20-8-7-18(13-21(20)37-2)19-15-29-23-22(30-19)24(32-26(28)31-23)33-9-11-34(12-10-33)25(35)17-5-3-16(14-27)4-6-17/h3-8,13,15H,9-12H2,1-2H3,(H2,28,29,31,32).
What are the key properties of 4-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carbonyl]benzonitrile?
4-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 496.53 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 11785248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).