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

C24H25N7O3S — CID 68912822

IUPAC1-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-thiophen-3-ylpiperazine-2-carboxamide
SMILESCOc1ccc(-c2ccc3nc(N)nc(N4CCNCC4C(=O)Nc4ccsc4)c3n2)cc1OC
InChIInChI=1S/C24H25N7O3S/c1-33-19-6-3-14(11-20(19)34-2)16-4-5-17-21(28-16)22(30-24(25)29-17)31-9-8-26-12-18(31)23(32)27-15-7-10-35-13-15/h3-7,10-11,13,18,26H,8-9,12H2,1-2H3,(H,27,32)(H2,25,29,30)
InChIKeyUZVHHSMEKQCVBK-UHFFFAOYSA-N
MW491.58 g/mol
LogP2.77
Rot. Bonds6

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

1-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-thiophen-3-ylpiperazine-2-carboxamide (PubChem CID 68912822) has the molecular formula C24H25N7O3S and a molecular weight of 491.58 g/mol. Its IUPAC name is 1-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-thiophen-3-ylpiperazine-2-carboxamide.

Molecular Properties

Compound Name1-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-thiophen-3-ylpiperazine-2-carboxamide
PubChem CID68912822
Molecular FormulaC24H25N7O3S
Molecular Weight491.58 g/mol
Exact Mass491.17
IUPAC Name1-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-thiophen-3-ylpiperazine-2-carboxamide
SMILESCOc1ccc(-c2ccc3nc(N)nc(N4CCNCC4C(=O)Nc4ccsc4)c3n2)cc1OC
InChIInChI=1S/C24H25N7O3S/c1-33-19-6-3-14(11-20(19)34-2)16-4-5-17-21(28-16)22(30-24(25)29-17)31-9-8-26-12-18(31)23(32)27-15-7-10-35-13-15/h3-7,10-11,13,18,26H,8-9,12H2,1-2H3,(H,27,32)(H2,25,29,30)
InChIKeyUZVHHSMEKQCVBK-UHFFFAOYSA-N
XLogP2.77
TPSA127.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-thiophen-3-ylpiperazine-2-carboxamide?
The IUPAC name of 1-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-thiophen-3-ylpiperazine-2-carboxamide (CID 68912822) is 1-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-thiophen-3-ylpiperazine-2-carboxamide.
What is the SMILES notation for 1-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-thiophen-3-ylpiperazine-2-carboxamide?
The canonical SMILES for 1-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-thiophen-3-ylpiperazine-2-carboxamide is COc1ccc(-c2ccc3nc(N)nc(N4CCNCC4C(=O)Nc4ccsc4)c3n2)cc1OC.
What is the InChIKey of 1-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-thiophen-3-ylpiperazine-2-carboxamide?
The InChIKey is UZVHHSMEKQCVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3S/c1-33-19-6-3-14(11-20(19)34-2)16-4-5-17-21(28-16)22(30-24(25)29-17)31-9-8-26-12-18(31)23(32)27-15-7-10-35-13-15/h3-7,10-11,13,18,26H,8-9,12H2,1-2H3,(H,27,32)(H2,25,29,30).
What are the key properties of 1-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-thiophen-3-ylpiperazine-2-carboxamide?
1-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-thiophen-3-ylpiperazine-2-carboxamide has a molecular weight of 491.58 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-thiophen-3-ylpiperazine-2-carboxamide is sourced from PubChem (CID 68912822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).