3-[4-[4-[[3-(2-aminopyrimidin-4-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanenitrile

C27H28N8O — CID 58167296

IUPAC3-[4-[4-[[3-(2-aminopyrimidin-4-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanenitrile
SMILESCc1cc(Nc2nc(-c3ccnc(N)n3)cc3cc[nH]c(=O)c23)ccc1C1CCN(CCC#N)CC1
InChIInChI=1S/C27H28N8O/c1-17-15-20(3-4-21(17)18-7-13-35(14-8-18)12-2-9-28)32-25-24-19(5-10-30-26(24)36)16-23(33-25)22-6-11-31-27(29)34-22/h3-6,10-11,15-16,18H,2,7-8,12-14H2,1H3,(H,30,36)(H,32,33)(H2,29,31,34)
InChIKeyDDEUTFOTJNVQHM-UHFFFAOYSA-N
MW480.58 g/mol
LogP4.11
Rot. Bonds6

About 3-[4-[4-[[3-(2-aminopyrimidin-4-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanenitrile

3-[4-[4-[[3-(2-aminopyrimidin-4-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanenitrile (PubChem CID 58167296) has the molecular formula C27H28N8O and a molecular weight of 480.58 g/mol. Its IUPAC name is 3-[4-[4-[[3-(2-aminopyrimidin-4-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[4-[[3-(2-aminopyrimidin-4-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanenitrile
PubChem CID58167296
Molecular FormulaC27H28N8O
Molecular Weight480.58 g/mol
Exact Mass480.24
IUPAC Name3-[4-[4-[[3-(2-aminopyrimidin-4-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanenitrile
SMILESCc1cc(Nc2nc(-c3ccnc(N)n3)cc3cc[nH]c(=O)c23)ccc1C1CCN(CCC#N)CC1
InChIInChI=1S/C27H28N8O/c1-17-15-20(3-4-21(17)18-7-13-35(14-8-18)12-2-9-28)32-25-24-19(5-10-30-26(24)36)16-23(33-25)22-6-11-31-27(29)34-22/h3-6,10-11,15-16,18H,2,7-8,12-14H2,1H3,(H,30,36)(H,32,33)(H2,29,31,34)
InChIKeyDDEUTFOTJNVQHM-UHFFFAOYSA-N
XLogP4.11
TPSA136.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[4-[4-[[3-(2-aminopyrimidin-4-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[3-(2-aminopyrimidin-4-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[4-[[3-(2-aminopyrimidin-4-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanenitrile (CID 58167296) is 3-[4-[4-[[3-(2-aminopyrimidin-4-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[4-[[3-(2-aminopyrimidin-4-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[4-[[3-(2-aminopyrimidin-4-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanenitrile is Cc1cc(Nc2nc(-c3ccnc(N)n3)cc3cc[nH]c(=O)c23)ccc1C1CCN(CCC#N)CC1.
What is the InChIKey of 3-[4-[4-[[3-(2-aminopyrimidin-4-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanenitrile?
The InChIKey is DDEUTFOTJNVQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O/c1-17-15-20(3-4-21(17)18-7-13-35(14-8-18)12-2-9-28)32-25-24-19(5-10-30-26(24)36)16-23(33-25)22-6-11-31-27(29)34-22/h3-6,10-11,15-16,18H,2,7-8,12-14H2,1H3,(H,30,36)(H,32,33)(H2,29,31,34).
What are the key properties of 3-[4-[4-[[3-(2-aminopyrimidin-4-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanenitrile?
3-[4-[4-[[3-(2-aminopyrimidin-4-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanenitrile has a molecular weight of 480.58 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[3-(2-aminopyrimidin-4-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 58167296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).