6-(2-aminopyrimidin-5-yl)-8-(3-methoxyanilino)-2-methyl-2,7-naphthyridin-1-one;3-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]propanenitrile

C47H45N13O3 — CID 66887794

IUPAC6-(2-aminopyrimidin-5-yl)-8-(3-methoxyanilino)-2-methyl-2,7-naphthyridin-1-one;3-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]propanenitrile
SMILESCOc1cccc(Nc2nc(-c3cnc(N)nc3)cc3ccn(C)c(=O)c23)c1.Cc1cc(Nc2nc(-c3cncnc3)cc3cc[nH]c(=O)c23)ccc1C1CCN(CCC#N)CC1
InChIInChI=1S/C27H27N7O.C20H18N6O2/c1-18-13-22(3-4-23(18)19-6-11-34(12-7-19)10-2-8-28)32-26-25-20(5-9-31-27(25)35)14-24(33-26)21-15-29-17-30-16-21;1-26-7-6-12-8-16(13-10-22-20(21)23-11-13)25-18(17(12)19(26)27)24-14-4-3-5-15(9-14)28-2/h3-5,9,13-17,19H,2,6-7,10-12H2,1H3,(H,31,35)(H,32,33);3-11H,1-2H3,(H,24,25)(H2,21,22,23)
InChIKeyXTVWSGDONALGKY-UHFFFAOYSA-N
MW839.97 g/mol
LogP7.25
Rot. Bonds10

About 6-(2-aminopyrimidin-5-yl)-8-(3-methoxyanilino)-2-methyl-2,7-naphthyridin-1-one;3-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]propanenitrile

6-(2-aminopyrimidin-5-yl)-8-(3-methoxyanilino)-2-methyl-2,7-naphthyridin-1-one;3-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]propanenitrile (PubChem CID 66887794) has the molecular formula C47H45N13O3 and a molecular weight of 839.97 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-5-yl)-8-(3-methoxyanilino)-2-methyl-2,7-naphthyridin-1-one;3-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name6-(2-aminopyrimidin-5-yl)-8-(3-methoxyanilino)-2-methyl-2,7-naphthyridin-1-one;3-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]propanenitrile
PubChem CID66887794
Molecular FormulaC47H45N13O3
Molecular Weight839.97 g/mol
Exact Mass839.38
IUPAC Name6-(2-aminopyrimidin-5-yl)-8-(3-methoxyanilino)-2-methyl-2,7-naphthyridin-1-one;3-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]propanenitrile
SMILESCOc1cccc(Nc2nc(-c3cnc(N)nc3)cc3ccn(C)c(=O)c23)c1.Cc1cc(Nc2nc(-c3cncnc3)cc3cc[nH]c(=O)c23)ccc1C1CCN(CCC#N)CC1
InChIInChI=1S/C27H27N7O.C20H18N6O2/c1-18-13-22(3-4-23(18)19-6-11-34(12-7-19)10-2-8-28)32-26-25-20(5-9-31-27(25)35)14-24(33-26)21-15-29-17-30-16-21;1-26-7-6-12-8-16(13-10-22-20(21)23-11-13)25-18(17(12)19(26)27)24-14-4-3-5-15(9-14)28-2/h3-5,9,13-17,19H,2,6-7,10-12H2,1H3,(H,31,35)(H,32,33);3-11H,1-2H3,(H,24,25)(H2,21,22,23)
InChIKeyXTVWSGDONALGKY-UHFFFAOYSA-N
XLogP7.25
TPSA218.54 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.97
LogP ≤ 57.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 6-(2-aminopyrimidin-5-yl)-8-(3-methoxyanilino)-2-methyl-2,7-naphthyridin-1-one;3-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopyrimidin-5-yl)-8-(3-methoxyanilino)-2-methyl-2,7-naphthyridin-1-one;3-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]propanenitrile?
The IUPAC name of 6-(2-aminopyrimidin-5-yl)-8-(3-methoxyanilino)-2-methyl-2,7-naphthyridin-1-one;3-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]propanenitrile (CID 66887794) is 6-(2-aminopyrimidin-5-yl)-8-(3-methoxyanilino)-2-methyl-2,7-naphthyridin-1-one;3-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]propanenitrile.
What is the SMILES notation for 6-(2-aminopyrimidin-5-yl)-8-(3-methoxyanilino)-2-methyl-2,7-naphthyridin-1-one;3-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]propanenitrile?
The canonical SMILES for 6-(2-aminopyrimidin-5-yl)-8-(3-methoxyanilino)-2-methyl-2,7-naphthyridin-1-one;3-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]propanenitrile is COc1cccc(Nc2nc(-c3cnc(N)nc3)cc3ccn(C)c(=O)c23)c1.Cc1cc(Nc2nc(-c3cncnc3)cc3cc[nH]c(=O)c23)ccc1C1CCN(CCC#N)CC1.
What is the InChIKey of 6-(2-aminopyrimidin-5-yl)-8-(3-methoxyanilino)-2-methyl-2,7-naphthyridin-1-one;3-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]propanenitrile?
The InChIKey is XTVWSGDONALGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O.C20H18N6O2/c1-18-13-22(3-4-23(18)19-6-11-34(12-7-19)10-2-8-28)32-26-25-20(5-9-31-27(25)35)14-24(33-26)21-15-29-17-30-16-21;1-26-7-6-12-8-16(13-10-22-20(21)23-11-13)25-18(17(12)19(26)27)24-14-4-3-5-15(9-14)28-2/h3-5,9,13-17,19H,2,6-7,10-12H2,1H3,(H,31,35)(H,32,33);3-11H,1-2H3,(H,24,25)(H2,21,22,23).
What are the key properties of 6-(2-aminopyrimidin-5-yl)-8-(3-methoxyanilino)-2-methyl-2,7-naphthyridin-1-one;3-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]propanenitrile?
6-(2-aminopyrimidin-5-yl)-8-(3-methoxyanilino)-2-methyl-2,7-naphthyridin-1-one;3-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]propanenitrile has a molecular weight of 839.97 g/mol, XLogP of 7.25, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopyrimidin-5-yl)-8-(3-methoxyanilino)-2-methyl-2,7-naphthyridin-1-one;3-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 66887794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).