2-chloro-4-[[4-(ethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-propanoylpyridine-3-carbonitrile

C21H20ClN5O2 — CID 160576605

IUPAC2-chloro-4-[[4-(ethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-propanoylpyridine-3-carbonitrile
SMILESCCNc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)CC)nc(Cl)c3C#N)cc12
InChIInChI=1S/C21H20ClN5O2/c1-4-19(28)17-9-16(14(11-23)21(22)26-17)25-12-6-7-18-13(8-12)15(24-5-2)10-20(29)27(18)3/h6-10,24H,4-5H2,1-3H3,(H,25,26)
InChIKeyRBFQZZYWTFQZIC-UHFFFAOYSA-N
MW409.88 g/mol
LogP4.23
Rot. Bonds6

About 2-chloro-4-[[4-(ethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-propanoylpyridine-3-carbonitrile

2-chloro-4-[[4-(ethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-propanoylpyridine-3-carbonitrile (PubChem CID 160576605) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 2-chloro-4-[[4-(ethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-propanoylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[[4-(ethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-propanoylpyridine-3-carbonitrile
PubChem CID160576605
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name2-chloro-4-[[4-(ethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-propanoylpyridine-3-carbonitrile
SMILESCCNc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)CC)nc(Cl)c3C#N)cc12
InChIInChI=1S/C21H20ClN5O2/c1-4-19(28)17-9-16(14(11-23)21(22)26-17)25-12-6-7-18-13(8-12)15(24-5-2)10-20(29)27(18)3/h6-10,24H,4-5H2,1-3H3,(H,25,26)
InChIKeyRBFQZZYWTFQZIC-UHFFFAOYSA-N
XLogP4.23
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 54.23
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-[[4-(ethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-propanoylpyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-[[4-(ethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-propanoylpyridine-3-carbonitrile (CID 160576605) is 2-chloro-4-[[4-(ethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-propanoylpyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-[[4-(ethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-propanoylpyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-[[4-(ethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-propanoylpyridine-3-carbonitrile is CCNc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)CC)nc(Cl)c3C#N)cc12.
What is the InChIKey of 2-chloro-4-[[4-(ethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-propanoylpyridine-3-carbonitrile?
The InChIKey is RBFQZZYWTFQZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-4-19(28)17-9-16(14(11-23)21(22)26-17)25-12-6-7-18-13(8-12)15(24-5-2)10-20(29)27(18)3/h6-10,24H,4-5H2,1-3H3,(H,25,26).
What are the key properties of 2-chloro-4-[[4-(ethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-propanoylpyridine-3-carbonitrile?
2-chloro-4-[[4-(ethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-propanoylpyridine-3-carbonitrile has a molecular weight of 409.88 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-(ethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-propanoylpyridine-3-carbonitrile is sourced from PubChem (CID 160576605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).