6-(2-aminopyrimidin-5-yl)-8-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one

C25H27N7O — CID 58094116

IUPAC6-(2-aminopyrimidin-5-yl)-8-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one
SMILESCc1cc(Nc2nc(-c3cnc(N)nc3)cc3cc[nH]c(=O)c23)ccc1C1CCN(C)CC1
InChIInChI=1S/C25H27N7O/c1-15-11-19(3-4-20(15)16-6-9-32(2)10-7-16)30-23-22-17(5-8-27-24(22)33)12-21(31-23)18-13-28-25(26)29-14-18/h3-5,8,11-14,16H,6-7,9-10H2,1-2H3,(H,27,33)(H,30,31)(H2,26,28,29)
InChIKeyRTMCKRIJTFXTDL-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.82
Rot. Bonds4

About 6-(2-aminopyrimidin-5-yl)-8-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one

6-(2-aminopyrimidin-5-yl)-8-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one (PubChem CID 58094116) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-5-yl)-8-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name6-(2-aminopyrimidin-5-yl)-8-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one
PubChem CID58094116
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name6-(2-aminopyrimidin-5-yl)-8-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one
SMILESCc1cc(Nc2nc(-c3cnc(N)nc3)cc3cc[nH]c(=O)c23)ccc1C1CCN(C)CC1
InChIInChI=1S/C25H27N7O/c1-15-11-19(3-4-20(15)16-6-9-32(2)10-7-16)30-23-22-17(5-8-27-24(22)33)12-21(31-23)18-13-28-25(26)29-14-18/h3-5,8,11-14,16H,6-7,9-10H2,1-2H3,(H,27,33)(H,30,31)(H2,26,28,29)
InChIKeyRTMCKRIJTFXTDL-UHFFFAOYSA-N
XLogP3.82
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopyrimidin-5-yl)-8-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one?
The IUPAC name of 6-(2-aminopyrimidin-5-yl)-8-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one (CID 58094116) is 6-(2-aminopyrimidin-5-yl)-8-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 6-(2-aminopyrimidin-5-yl)-8-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 6-(2-aminopyrimidin-5-yl)-8-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one is Cc1cc(Nc2nc(-c3cnc(N)nc3)cc3cc[nH]c(=O)c23)ccc1C1CCN(C)CC1.
What is the InChIKey of 6-(2-aminopyrimidin-5-yl)-8-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one?
The InChIKey is RTMCKRIJTFXTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-15-11-19(3-4-20(15)16-6-9-32(2)10-7-16)30-23-22-17(5-8-27-24(22)33)12-21(31-23)18-13-28-25(26)29-14-18/h3-5,8,11-14,16H,6-7,9-10H2,1-2H3,(H,27,33)(H,30,31)(H2,26,28,29).
What are the key properties of 6-(2-aminopyrimidin-5-yl)-8-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one?
6-(2-aminopyrimidin-5-yl)-8-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one has a molecular weight of 441.54 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopyrimidin-5-yl)-8-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 58094116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).