6-acetyl-2-amino-4-(1-pyrimidin-2-ylpyrrol-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid

C20H19N7O3 — CID 171330474

IUPAC6-acetyl-2-amino-4-(1-pyrimidin-2-ylpyrrol-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
SMILESCC(=O)N1CCc2nc(N)c(C#N)c(-c3cccn3-c3ncccn3)c2C1.O=CO
InChIInChI=1S/C19H17N7O.CH2O2/c1-12(27)25-9-5-15-14(11-25)17(13(10-20)18(21)24-15)16-4-2-8-26(16)19-22-6-3-7-23-19;2-1-3/h2-4,6-8H,5,9,11H2,1H3,(H2,21,24);1H,(H,2,3)
InChIKeyUAMCORYOOYAKHH-UHFFFAOYSA-N
MW405.42 g/mol
LogP1.39
Rot. Bonds2

About 6-acetyl-2-amino-4-(1-pyrimidin-2-ylpyrrol-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid

6-acetyl-2-amino-4-(1-pyrimidin-2-ylpyrrol-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid (PubChem CID 171330474) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 6-acetyl-2-amino-4-(1-pyrimidin-2-ylpyrrol-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid.

Molecular Properties

Compound Name6-acetyl-2-amino-4-(1-pyrimidin-2-ylpyrrol-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
PubChem CID171330474
Molecular FormulaC20H19N7O3
Molecular Weight405.42 g/mol
Exact Mass405.15
IUPAC Name6-acetyl-2-amino-4-(1-pyrimidin-2-ylpyrrol-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
SMILESCC(=O)N1CCc2nc(N)c(C#N)c(-c3cccn3-c3ncccn3)c2C1.O=CO
InChIInChI=1S/C19H17N7O.CH2O2/c1-12(27)25-9-5-15-14(11-25)17(13(10-20)18(21)24-15)16-4-2-8-26(16)19-22-6-3-7-23-19;2-1-3/h2-4,6-8H,5,9,11H2,1H3,(H2,21,24);1H,(H,2,3)
InChIKeyUAMCORYOOYAKHH-UHFFFAOYSA-N
XLogP1.39
TPSA151.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-acetyl-2-amino-4-[4-(pyrazol-1-ylmethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 169413678
6-acetyl-2-amino-4-(4-butan-2-yloxy-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
CID 171330476
ethyl 2-amino-3-cyano-4-(4-propan-2-yloxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;formic acid
CID 171329823
2-amino-4-(4-hydroxy-3-methylphenyl)-6-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 135990808
2-amino-6-(cyclobutanecarbonyl)-4-(2,4-difluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
CID 171339231
2-amino-6-(cyclobutanecarbonyl)-4-(2,6-difluoro-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
CID 171339116
2-[2-(2-amino-3-cyano-6-ethoxycarbonyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)phenoxy]acetic acid
CID 171388136
2-amino-6-butanoyl-4-[6-(dimethylamino)-3-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 56913064
2-amino-6-(2-methylpropanoyl)-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 169413164
2-amino-6-(cyclopropanecarbonyl)-4-(1-phenylpyrazol-4-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 169412695
acetic acid;2-amino-6-benzoyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 171708336
2-amino-4-(5-cyclopropyl-1-methylpyrazol-4-yl)-6-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 56881719

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-amino-4-(1-pyrimidin-2-ylpyrrol-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid?
The IUPAC name of 6-acetyl-2-amino-4-(1-pyrimidin-2-ylpyrrol-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid (CID 171330474) is 6-acetyl-2-amino-4-(1-pyrimidin-2-ylpyrrol-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid.
What is the SMILES notation for 6-acetyl-2-amino-4-(1-pyrimidin-2-ylpyrrol-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid?
The canonical SMILES for 6-acetyl-2-amino-4-(1-pyrimidin-2-ylpyrrol-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid is CC(=O)N1CCc2nc(N)c(C#N)c(-c3cccn3-c3ncccn3)c2C1.O=CO.
What is the InChIKey of 6-acetyl-2-amino-4-(1-pyrimidin-2-ylpyrrol-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid?
The InChIKey is UAMCORYOOYAKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O.CH2O2/c1-12(27)25-9-5-15-14(11-25)17(13(10-20)18(21)24-15)16-4-2-8-26(16)19-22-6-3-7-23-19;2-1-3/h2-4,6-8H,5,9,11H2,1H3,(H2,21,24);1H,(H,2,3).
What are the key properties of 6-acetyl-2-amino-4-(1-pyrimidin-2-ylpyrrol-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid?
6-acetyl-2-amino-4-(1-pyrimidin-2-ylpyrrol-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid has a molecular weight of 405.42 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-amino-4-(1-pyrimidin-2-ylpyrrol-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid is sourced from PubChem (CID 171330474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).