2-chloro-4-[[5-[[(1R)-1-cyclopropylethyl]amino]-8-methyl-7-oxo-1,8-naphthyridin-3-yl]amino]pyridine-3-carbonitrile

C20H19ClN6O — CID 135386733

IUPAC2-chloro-4-[[5-[[(1R)-1-cyclopropylethyl]amino]-8-methyl-7-oxo-1,8-naphthyridin-3-yl]amino]pyridine-3-carbonitrile
SMILESC[C@@H](Nc1cc(=O)n(C)c2ncc(Nc3ccnc(Cl)c3C#N)cc12)C1CC1
InChIInChI=1S/C20H19ClN6O/c1-11(12-3-4-12)25-17-8-18(28)27(2)20-14(17)7-13(10-24-20)26-16-5-6-23-19(21)15(16)9-22/h5-8,10-12,25H,3-4H2,1-2H3,(H,23,26)/t11-/m1/s1
InChIKeyFJOHXRRCUZYIGM-LLVKDONJSA-N
MW394.87 g/mol
LogP3.81
Rot. Bonds5

About 2-chloro-4-[[5-[[(1R)-1-cyclopropylethyl]amino]-8-methyl-7-oxo-1,8-naphthyridin-3-yl]amino]pyridine-3-carbonitrile

2-chloro-4-[[5-[[(1R)-1-cyclopropylethyl]amino]-8-methyl-7-oxo-1,8-naphthyridin-3-yl]amino]pyridine-3-carbonitrile (PubChem CID 135386733) has the molecular formula C20H19ClN6O and a molecular weight of 394.87 g/mol. Its IUPAC name is 2-chloro-4-[[5-[[(1R)-1-cyclopropylethyl]amino]-8-methyl-7-oxo-1,8-naphthyridin-3-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[[5-[[(1R)-1-cyclopropylethyl]amino]-8-methyl-7-oxo-1,8-naphthyridin-3-yl]amino]pyridine-3-carbonitrile
PubChem CID135386733
Molecular FormulaC20H19ClN6O
Molecular Weight394.87 g/mol
Exact Mass394.13
IUPAC Name2-chloro-4-[[5-[[(1R)-1-cyclopropylethyl]amino]-8-methyl-7-oxo-1,8-naphthyridin-3-yl]amino]pyridine-3-carbonitrile
SMILESC[C@@H](Nc1cc(=O)n(C)c2ncc(Nc3ccnc(Cl)c3C#N)cc12)C1CC1
InChIInChI=1S/C20H19ClN6O/c1-11(12-3-4-12)25-17-8-18(28)27(2)20-14(17)7-13(10-24-20)26-16-5-6-23-19(21)15(16)9-22/h5-8,10-12,25H,3-4H2,1-2H3,(H,23,26)/t11-/m1/s1
InChIKeyFJOHXRRCUZYIGM-LLVKDONJSA-N
XLogP3.81
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[5-[[(1R)-1-cyclopropylethyl]amino]-8-methyl-7-oxo-1,8-naphthyridin-3-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-[[5-[[(1R)-1-cyclopropylethyl]amino]-8-methyl-7-oxo-1,8-naphthyridin-3-yl]amino]pyridine-3-carbonitrile (CID 135386733) is 2-chloro-4-[[5-[[(1R)-1-cyclopropylethyl]amino]-8-methyl-7-oxo-1,8-naphthyridin-3-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-[[5-[[(1R)-1-cyclopropylethyl]amino]-8-methyl-7-oxo-1,8-naphthyridin-3-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-[[5-[[(1R)-1-cyclopropylethyl]amino]-8-methyl-7-oxo-1,8-naphthyridin-3-yl]amino]pyridine-3-carbonitrile is C[C@@H](Nc1cc(=O)n(C)c2ncc(Nc3ccnc(Cl)c3C#N)cc12)C1CC1.
What is the InChIKey of 2-chloro-4-[[5-[[(1R)-1-cyclopropylethyl]amino]-8-methyl-7-oxo-1,8-naphthyridin-3-yl]amino]pyridine-3-carbonitrile?
The InChIKey is FJOHXRRCUZYIGM-LLVKDONJSA-N. The full InChI is InChI=1S/C20H19ClN6O/c1-11(12-3-4-12)25-17-8-18(28)27(2)20-14(17)7-13(10-24-20)26-16-5-6-23-19(21)15(16)9-22/h5-8,10-12,25H,3-4H2,1-2H3,(H,23,26)/t11-/m1/s1.
What are the key properties of 2-chloro-4-[[5-[[(1R)-1-cyclopropylethyl]amino]-8-methyl-7-oxo-1,8-naphthyridin-3-yl]amino]pyridine-3-carbonitrile?
2-chloro-4-[[5-[[(1R)-1-cyclopropylethyl]amino]-8-methyl-7-oxo-1,8-naphthyridin-3-yl]amino]pyridine-3-carbonitrile has a molecular weight of 394.87 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[5-[[(1R)-1-cyclopropylethyl]amino]-8-methyl-7-oxo-1,8-naphthyridin-3-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 135386733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).