8-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;N-methyl-2-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]acetamide

C50H49N13O4 — CID 66888795

IUPAC8-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;N-methyl-2-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]acetamide
SMILESCC(=O)N1CCc2cc(Nc3nc(-c4cncnc4)cc4cc[nH]c(=O)c34)ccc2C1.CNC(=O)CN1CCC(c2ccc(Nc3nc(-c4cncnc4)cc4cc[nH]c(=O)c34)cc2C)CC1
InChIInChI=1S/C27H29N7O2.C23H20N6O2/c1-17-11-21(3-4-22(17)18-6-9-34(10-7-18)15-24(35)28-2)32-26-25-19(5-8-31-27(25)36)12-23(33-26)20-13-29-16-30-14-20;1-14(30)29-7-5-15-8-19(3-2-17(15)12-29)27-22-21-16(4-6-26-23(21)31)9-20(28-22)18-10-24-13-25-11-18/h3-5,8,11-14,16,18H,6-7,9-10,15H2,1-2H3,(H,28,35)(H,31,36)(H,32,33);2-4,6,8-11,13H,5,7,12H2,1H3,(H,26,31)(H,27,28)
InChIKeyNYGKPQJAYGLISV-UHFFFAOYSA-N
MW896.03 g/mol
LogP6.39
Rot. Bonds9

About 8-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;N-methyl-2-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]acetamide

8-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;N-methyl-2-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]acetamide (PubChem CID 66888795) has the molecular formula C50H49N13O4 and a molecular weight of 896.03 g/mol. Its IUPAC name is 8-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;N-methyl-2-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name8-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;N-methyl-2-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]acetamide
PubChem CID66888795
Molecular FormulaC50H49N13O4
Molecular Weight896.03 g/mol
Exact Mass895.40
IUPAC Name8-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;N-methyl-2-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]acetamide
SMILESCC(=O)N1CCc2cc(Nc3nc(-c4cncnc4)cc4cc[nH]c(=O)c34)ccc2C1.CNC(=O)CN1CCC(c2ccc(Nc3nc(-c4cncnc4)cc4cc[nH]c(=O)c34)cc2C)CC1
InChIInChI=1S/C27H29N7O2.C23H20N6O2/c1-17-11-21(3-4-22(17)18-6-9-34(10-7-18)15-24(35)28-2)32-26-25-19(5-8-31-27(25)36)12-23(33-26)20-13-29-16-30-14-20;1-14(30)29-7-5-15-8-19(3-2-17(15)12-29)27-22-21-16(4-6-26-23(21)31)9-20(28-22)18-10-24-13-25-11-18/h3-5,8,11-14,16,18H,6-7,9-10,15H2,1-2H3,(H,28,35)(H,31,36)(H,32,33);2-4,6,8-11,13H,5,7,12H2,1H3,(H,26,31)(H,27,28)
InChIKeyNYGKPQJAYGLISV-UHFFFAOYSA-N
XLogP6.39
TPSA219.77 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.03
LogP ≤ 56.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 8-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;N-methyl-2-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;N-methyl-2-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]acetamide?
The IUPAC name of 8-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;N-methyl-2-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]acetamide (CID 66888795) is 8-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;N-methyl-2-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]acetamide.
What is the SMILES notation for 8-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;N-methyl-2-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]acetamide?
The canonical SMILES for 8-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;N-methyl-2-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]acetamide is CC(=O)N1CCc2cc(Nc3nc(-c4cncnc4)cc4cc[nH]c(=O)c34)ccc2C1.CNC(=O)CN1CCC(c2ccc(Nc3nc(-c4cncnc4)cc4cc[nH]c(=O)c34)cc2C)CC1.
What is the InChIKey of 8-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;N-methyl-2-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]acetamide?
The InChIKey is NYGKPQJAYGLISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2.C23H20N6O2/c1-17-11-21(3-4-22(17)18-6-9-34(10-7-18)15-24(35)28-2)32-26-25-19(5-8-31-27(25)36)12-23(33-26)20-13-29-16-30-14-20;1-14(30)29-7-5-15-8-19(3-2-17(15)12-29)27-22-21-16(4-6-26-23(21)31)9-20(28-22)18-10-24-13-25-11-18/h3-5,8,11-14,16,18H,6-7,9-10,15H2,1-2H3,(H,28,35)(H,31,36)(H,32,33);2-4,6,8-11,13H,5,7,12H2,1H3,(H,26,31)(H,27,28).
What are the key properties of 8-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;N-methyl-2-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]acetamide?
8-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;N-methyl-2-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]acetamide has a molecular weight of 896.03 g/mol, XLogP of 6.39, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;N-methyl-2-[4-[2-methyl-4-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]phenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 66888795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).