4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide

C26H25N9O3 — CID 11237571

IUPAC4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)Nc5ccc(C#N)cc5)CC4)c3n2)cc1OC
InChIInChI=1S/C26H25N9O3/c1-37-20-8-5-17(13-21(20)38-2)19-15-29-23-22(31-19)24(33-25(28)32-23)34-9-11-35(12-10-34)26(36)30-18-6-3-16(14-27)4-7-18/h3-8,13,15H,9-12H2,1-2H3,(H,30,36)(H2,28,29,32,33)
InChIKeySLBRSUSECCTSKN-UHFFFAOYSA-N
MW511.55 g/mol
LogP2.91
Rot. Bonds5

About 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide

4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide (PubChem CID 11237571) has the molecular formula C26H25N9O3 and a molecular weight of 511.55 g/mol. Its IUPAC name is 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
PubChem CID11237571
Molecular FormulaC26H25N9O3
Molecular Weight511.55 g/mol
Exact Mass511.21
IUPAC Name4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)Nc5ccc(C#N)cc5)CC4)c3n2)cc1OC
InChIInChI=1S/C26H25N9O3/c1-37-20-8-5-17(13-21(20)38-2)19-15-29-23-22(31-19)24(33-25(28)32-23)34-9-11-35(12-10-34)26(36)30-18-6-3-16(14-27)4-7-18/h3-8,13,15H,9-12H2,1-2H3,(H,30,36)(H2,28,29,32,33)
InChIKeySLBRSUSECCTSKN-UHFFFAOYSA-N
XLogP2.91
TPSA155.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 11785248
4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 68919359
4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-cyano-N'-(4-methylphenyl)piperazine-1-carboximidamide
CID 110171974
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
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-6-(2,4-dichlorophenyl)pteridin-4-yl]-N-(2,5-dimethoxyphenyl)piperazine-1-carboxamide
CID 110194609
4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]-N-(3-ethylphenyl)piperazine-1-carboxamide
CID 110194603
4-[4-(2-aminopentyl)piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine
CID 69461952
1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-4-(4-azidophenyl)butan-1-one
CID 110171971
4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine
CID 11364490

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide (CID 11237571) is 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide is COc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)Nc5ccc(C#N)cc5)CC4)c3n2)cc1OC.
What is the InChIKey of 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?
The InChIKey is SLBRSUSECCTSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9O3/c1-37-20-8-5-17(13-21(20)38-2)19-15-29-23-22(31-19)24(33-25(28)32-23)34-9-11-35(12-10-34)26(36)30-18-6-3-16(14-27)4-7-18/h3-8,13,15H,9-12H2,1-2H3,(H,30,36)(H2,28,29,32,33).
What are the key properties of 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?
4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide has a molecular weight of 511.55 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 11237571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).