6-(2-methylpyrimidin-5-yl)-8-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]-2H-2,7-naphthyridin-1-one

C25H25N7O2 — CID 58167236

IUPAC6-(2-methylpyrimidin-5-yl)-8-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]-2H-2,7-naphthyridin-1-one
SMILESCc1ncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(CCN4CCNC(=O)C4)cc3)n2)cn1
InChIInChI=1S/C25H25N7O2/c1-16-28-13-19(14-29-16)21-12-18-6-8-27-25(34)23(18)24(31-21)30-20-4-2-17(3-5-20)7-10-32-11-9-26-22(33)15-32/h2-6,8,12-14H,7,9-11,15H2,1H3,(H,26,33)(H,27,34)(H,30,31)
InChIKeyNYKYCYRSJUKPDC-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.41
Rot. Bonds6

About 6-(2-methylpyrimidin-5-yl)-8-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]-2H-2,7-naphthyridin-1-one

6-(2-methylpyrimidin-5-yl)-8-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]-2H-2,7-naphthyridin-1-one (PubChem CID 58167236) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 6-(2-methylpyrimidin-5-yl)-8-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name6-(2-methylpyrimidin-5-yl)-8-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]-2H-2,7-naphthyridin-1-one
PubChem CID58167236
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name6-(2-methylpyrimidin-5-yl)-8-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]-2H-2,7-naphthyridin-1-one
SMILESCc1ncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(CCN4CCNC(=O)C4)cc3)n2)cn1
InChIInChI=1S/C25H25N7O2/c1-16-28-13-19(14-29-16)21-12-18-6-8-27-25(34)23(18)24(31-21)30-20-4-2-17(3-5-20)7-10-32-11-9-26-22(33)15-32/h2-6,8,12-14H,7,9-11,15H2,1H3,(H,26,33)(H,27,34)(H,30,31)
InChIKeyNYKYCYRSJUKPDC-UHFFFAOYSA-N
XLogP2.41
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpyrimidin-5-yl)-8-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]-2H-2,7-naphthyridin-1-one?
The IUPAC name of 6-(2-methylpyrimidin-5-yl)-8-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]-2H-2,7-naphthyridin-1-one (CID 58167236) is 6-(2-methylpyrimidin-5-yl)-8-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 6-(2-methylpyrimidin-5-yl)-8-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 6-(2-methylpyrimidin-5-yl)-8-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]-2H-2,7-naphthyridin-1-one is Cc1ncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(CCN4CCNC(=O)C4)cc3)n2)cn1.
What is the InChIKey of 6-(2-methylpyrimidin-5-yl)-8-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]-2H-2,7-naphthyridin-1-one?
The InChIKey is NYKYCYRSJUKPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-16-28-13-19(14-29-16)21-12-18-6-8-27-25(34)23(18)24(31-21)30-20-4-2-17(3-5-20)7-10-32-11-9-26-22(33)15-32/h2-6,8,12-14H,7,9-11,15H2,1H3,(H,26,33)(H,27,34)(H,30,31).
What are the key properties of 6-(2-methylpyrimidin-5-yl)-8-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]-2H-2,7-naphthyridin-1-one?
6-(2-methylpyrimidin-5-yl)-8-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]-2H-2,7-naphthyridin-1-one has a molecular weight of 455.52 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpyrimidin-5-yl)-8-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 58167236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).