2-chloro-4-[[1-methyl-2-oxo-4-(1-pyridin-2-ylethylamino)quinolin-8-yl]amino]pyridine-3-carbonitrile

C23H19ClN6O — CID 174161167

IUPAC2-chloro-4-[[1-methyl-2-oxo-4-(1-pyridin-2-ylethylamino)quinolin-8-yl]amino]pyridine-3-carbonitrile
SMILESCC(Nc1cc(=O)n(C)c2c(Nc3ccnc(Cl)c3C#N)cccc12)c1ccccn1
InChIInChI=1S/C23H19ClN6O/c1-14(17-7-3-4-10-26-17)28-20-12-21(31)30(2)22-15(20)6-5-8-19(22)29-18-9-11-27-23(24)16(18)13-25/h3-12,14,28H,1-2H3,(H,27,29)
InChIKeyDCKBRHGZIHOVKG-UHFFFAOYSA-N
MW430.90 g/mol
LogP4.77
Rot. Bonds5

About 2-chloro-4-[[1-methyl-2-oxo-4-(1-pyridin-2-ylethylamino)quinolin-8-yl]amino]pyridine-3-carbonitrile

2-chloro-4-[[1-methyl-2-oxo-4-(1-pyridin-2-ylethylamino)quinolin-8-yl]amino]pyridine-3-carbonitrile (PubChem CID 174161167) has the molecular formula C23H19ClN6O and a molecular weight of 430.90 g/mol. Its IUPAC name is 2-chloro-4-[[1-methyl-2-oxo-4-(1-pyridin-2-ylethylamino)quinolin-8-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[[1-methyl-2-oxo-4-(1-pyridin-2-ylethylamino)quinolin-8-yl]amino]pyridine-3-carbonitrile
PubChem CID174161167
Molecular FormulaC23H19ClN6O
Molecular Weight430.90 g/mol
Exact Mass430.13
IUPAC Name2-chloro-4-[[1-methyl-2-oxo-4-(1-pyridin-2-ylethylamino)quinolin-8-yl]amino]pyridine-3-carbonitrile
SMILESCC(Nc1cc(=O)n(C)c2c(Nc3ccnc(Cl)c3C#N)cccc12)c1ccccn1
InChIInChI=1S/C23H19ClN6O/c1-14(17-7-3-4-10-26-17)28-20-12-21(31)30(2)22-15(20)6-5-8-19(22)29-18-9-11-27-23(24)16(18)13-25/h3-12,14,28H,1-2H3,(H,27,29)
InChIKeyDCKBRHGZIHOVKG-UHFFFAOYSA-N
XLogP4.77
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 54.77
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-[[1-methyl-2-oxo-4-(1-pyridin-2-ylethylamino)quinolin-8-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-[[1-methyl-2-oxo-4-(1-pyridin-2-ylethylamino)quinolin-8-yl]amino]pyridine-3-carbonitrile (CID 174161167) is 2-chloro-4-[[1-methyl-2-oxo-4-(1-pyridin-2-ylethylamino)quinolin-8-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-[[1-methyl-2-oxo-4-(1-pyridin-2-ylethylamino)quinolin-8-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-[[1-methyl-2-oxo-4-(1-pyridin-2-ylethylamino)quinolin-8-yl]amino]pyridine-3-carbonitrile is CC(Nc1cc(=O)n(C)c2c(Nc3ccnc(Cl)c3C#N)cccc12)c1ccccn1.
What is the InChIKey of 2-chloro-4-[[1-methyl-2-oxo-4-(1-pyridin-2-ylethylamino)quinolin-8-yl]amino]pyridine-3-carbonitrile?
The InChIKey is DCKBRHGZIHOVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O/c1-14(17-7-3-4-10-26-17)28-20-12-21(31)30(2)22-15(20)6-5-8-19(22)29-18-9-11-27-23(24)16(18)13-25/h3-12,14,28H,1-2H3,(H,27,29).
What are the key properties of 2-chloro-4-[[1-methyl-2-oxo-4-(1-pyridin-2-ylethylamino)quinolin-8-yl]amino]pyridine-3-carbonitrile?
2-chloro-4-[[1-methyl-2-oxo-4-(1-pyridin-2-ylethylamino)quinolin-8-yl]amino]pyridine-3-carbonitrile has a molecular weight of 430.90 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-methyl-2-oxo-4-(1-pyridin-2-ylethylamino)quinolin-8-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 174161167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).