2-[4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-2-(4-methoxyphenyl)acetic acid

C23H24N6O4 — CID 156555969

IUPAC2-[4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-2-(4-methoxyphenyl)acetic acid
SMILESCOc1ccc(C(C(=O)O)N2CCN(c3nc(=O)n(C)c4ccc(C#N)nc34)C(C)C2)cc1
InChIInChI=1S/C23H24N6O4/c1-14-13-28(20(22(30)31)15-4-7-17(33-3)8-5-15)10-11-29(14)21-19-18(27(2)23(32)26-21)9-6-16(12-24)25-19/h4-9,14,20H,10-11,13H2,1-3H3,(H,30,31)
InChIKeyZMHNKKDMQRMJQG-UHFFFAOYSA-N
MW448.48 g/mol
LogP1.55
Rot. Bonds5

About 2-[4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-2-(4-methoxyphenyl)acetic acid

2-[4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-2-(4-methoxyphenyl)acetic acid (PubChem CID 156555969) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-[4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-2-(4-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-2-(4-methoxyphenyl)acetic acid
PubChem CID156555969
Molecular FormulaC23H24N6O4
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC Name2-[4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-2-(4-methoxyphenyl)acetic acid
SMILESCOc1ccc(C(C(=O)O)N2CCN(c3nc(=O)n(C)c4ccc(C#N)nc34)C(C)C2)cc1
InChIInChI=1S/C23H24N6O4/c1-14-13-28(20(22(30)31)15-4-7-17(33-3)8-5-15)10-11-29(14)21-19-18(27(2)23(32)26-21)9-6-16(12-24)25-19/h4-9,14,20H,10-11,13H2,1-3H3,(H,30,31)
InChIKeyZMHNKKDMQRMJQG-UHFFFAOYSA-N
XLogP1.55
TPSA124.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-2-(4-methoxyphenyl)acetic acid?
The IUPAC name of 2-[4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-2-(4-methoxyphenyl)acetic acid (CID 156555969) is 2-[4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-2-(4-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-[4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-2-(4-methoxyphenyl)acetic acid?
The canonical SMILES for 2-[4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-2-(4-methoxyphenyl)acetic acid is COc1ccc(C(C(=O)O)N2CCN(c3nc(=O)n(C)c4ccc(C#N)nc34)C(C)C2)cc1.
What is the InChIKey of 2-[4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-2-(4-methoxyphenyl)acetic acid?
The InChIKey is ZMHNKKDMQRMJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4/c1-14-13-28(20(22(30)31)15-4-7-17(33-3)8-5-15)10-11-29(14)21-19-18(27(2)23(32)26-21)9-6-16(12-24)25-19/h4-9,14,20H,10-11,13H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-2-(4-methoxyphenyl)acetic acid?
2-[4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-2-(4-methoxyphenyl)acetic acid has a molecular weight of 448.48 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-2-(4-methoxyphenyl)acetic acid is sourced from PubChem (CID 156555969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).