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

C27H29N7O3 — CID 68919243

IUPAC4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-benzylpiperazine-1-carboxamide
SMILESCOc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)NCc5ccccc5)CC4)c3n2)cc1OC
InChIInChI=1S/C27H29N7O3/c1-36-22-11-8-19(16-23(22)37-2)20-9-10-21-24(30-20)25(32-26(28)31-21)33-12-14-34(15-13-33)27(35)29-17-18-6-4-3-5-7-18/h3-11,16H,12-15,17H2,1-2H3,(H,29,35)(H2,28,31,32)
InChIKeyHGNFBSSRMVJZJS-UHFFFAOYSA-N
MW499.58 g/mol
LogP3.32
Rot. Bonds6

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

4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-benzylpiperazine-1-carboxamide (PubChem CID 68919243) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-benzylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-benzylpiperazine-1-carboxamide
PubChem CID68919243
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Name4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-benzylpiperazine-1-carboxamide
SMILESCOc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)NCc5ccccc5)CC4)c3n2)cc1OC
InChIInChI=1S/C27H29N7O3/c1-36-22-11-8-19(16-23(22)37-2)20-9-10-21-24(30-20)25(32-26(28)31-21)33-12-14-34(15-13-33)27(35)29-17-18-6-4-3-5-7-18/h3-11,16H,12-15,17H2,1-2H3,(H,29,35)(H2,28,31,32)
InChIKeyHGNFBSSRMVJZJS-UHFFFAOYSA-N
XLogP3.32
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.32
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-benzylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-benzylpiperazine-1-carboxamide (CID 68919243) is 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-benzylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-benzylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-benzylpiperazine-1-carboxamide is COc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)NCc5ccccc5)CC4)c3n2)cc1OC.
What is the InChIKey of 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-benzylpiperazine-1-carboxamide?
The InChIKey is HGNFBSSRMVJZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-36-22-11-8-19(16-23(22)37-2)20-9-10-21-24(30-20)25(32-26(28)31-21)33-12-14-34(15-13-33)27(35)29-17-18-6-4-3-5-7-18/h3-11,16H,12-15,17H2,1-2H3,(H,29,35)(H2,28,31,32).
What are the key properties of 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-benzylpiperazine-1-carboxamide?
4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-benzylpiperazine-1-carboxamide has a molecular weight of 499.58 g/mol, XLogP of 3.32, 6 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-benzylpiperazine-1-carboxamide is sourced from PubChem (CID 68919243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).