4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide

C26H33N7O3 — CID 68912399

IUPAC4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide
SMILESCOc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)NC5CCCCC5)CC4)c3n2)cc1OC
InChIInChI=1S/C26H33N7O3/c1-35-21-11-8-17(16-22(21)36-2)19-9-10-20-23(29-19)24(31-25(27)30-20)32-12-14-33(15-13-32)26(34)28-18-6-4-3-5-7-18/h8-11,16,18H,3-7,12-15H2,1-2H3,(H,28,34)(H2,27,30,31)
InChIKeyCXWADGPMVWGXFI-UHFFFAOYSA-N
MW491.60 g/mol
LogP3.46
Rot. Bonds5

About 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide

4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide (PubChem CID 68912399) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide
PubChem CID68912399
Molecular FormulaC26H33N7O3
Molecular Weight491.60 g/mol
Exact Mass491.26
IUPAC Name4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide
SMILESCOc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)NC5CCCCC5)CC4)c3n2)cc1OC
InChIInChI=1S/C26H33N7O3/c1-35-21-11-8-17(16-22(21)36-2)19-9-10-20-23(29-19)24(31-25(27)30-20)32-12-14-33(15-13-32)26(34)28-18-6-4-3-5-7-18/h8-11,16,18H,3-7,12-15H2,1-2H3,(H,28,34)(H2,27,30,31)
InChIKeyCXWADGPMVWGXFI-UHFFFAOYSA-N
XLogP3.46
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide (CID 68912399) is 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide is COc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)NC5CCCCC5)CC4)c3n2)cc1OC.
What is the InChIKey of 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide?
The InChIKey is CXWADGPMVWGXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-35-21-11-8-17(16-22(21)36-2)19-9-10-20-23(29-19)24(31-25(27)30-20)32-12-14-33(15-13-32)26(34)28-18-6-4-3-5-7-18/h8-11,16,18H,3-7,12-15H2,1-2H3,(H,28,34)(H2,27,30,31).
What are the key properties of 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide?
4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide has a molecular weight of 491.60 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide is sourced from PubChem (CID 68912399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).