3-chloro-6-(6-cyano-3-pyridinyl)-4-(2,5-dimethylanilino)-N,N-dimethylquinoline-2-carboxamide

C26H22ClN5O — CID 126530362

IUPAC3-chloro-6-(6-cyano-3-pyridinyl)-4-(2,5-dimethylanilino)-N,N-dimethylquinoline-2-carboxamide
SMILESCc1ccc(C)c(Nc2c(Cl)c(C(=O)N(C)C)nc3ccc(-c4ccc(C#N)nc4)cc23)c1
InChIInChI=1S/C26H22ClN5O/c1-15-5-6-16(2)22(11-15)31-24-20-12-17(18-7-9-19(13-28)29-14-18)8-10-21(20)30-25(23(24)27)26(33)32(3)4/h5-12,14H,1-4H3,(H,30,31)
InChIKeyDRFLUYBDNCFZCV-UHFFFAOYSA-N
MW455.95 g/mol
LogP5.88
Rot. Bonds4

About 3-chloro-6-(6-cyano-3-pyridinyl)-4-(2,5-dimethylanilino)-N,N-dimethylquinoline-2-carboxamide

3-chloro-6-(6-cyano-3-pyridinyl)-4-(2,5-dimethylanilino)-N,N-dimethylquinoline-2-carboxamide (PubChem CID 126530362) has the molecular formula C26H22ClN5O and a molecular weight of 455.95 g/mol. Its IUPAC name is 3-chloro-6-(6-cyano-3-pyridinyl)-4-(2,5-dimethylanilino)-N,N-dimethylquinoline-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-(6-cyano-3-pyridinyl)-4-(2,5-dimethylanilino)-N,N-dimethylquinoline-2-carboxamide
PubChem CID126530362
Molecular FormulaC26H22ClN5O
Molecular Weight455.95 g/mol
Exact Mass455.15
IUPAC Name3-chloro-6-(6-cyano-3-pyridinyl)-4-(2,5-dimethylanilino)-N,N-dimethylquinoline-2-carboxamide
SMILESCc1ccc(C)c(Nc2c(Cl)c(C(=O)N(C)C)nc3ccc(-c4ccc(C#N)nc4)cc23)c1
InChIInChI=1S/C26H22ClN5O/c1-15-5-6-16(2)22(11-15)31-24-20-12-17(18-7-9-19(13-28)29-14-18)8-10-21(20)30-25(23(24)27)26(33)32(3)4/h5-12,14H,1-4H3,(H,30,31)
InChIKeyDRFLUYBDNCFZCV-UHFFFAOYSA-N
XLogP5.88
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.95
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(6-cyano-3-pyridinyl)-4-(2,5-dimethylanilino)-N,N-dimethylquinoline-2-carboxamide?
The IUPAC name of 3-chloro-6-(6-cyano-3-pyridinyl)-4-(2,5-dimethylanilino)-N,N-dimethylquinoline-2-carboxamide (CID 126530362) is 3-chloro-6-(6-cyano-3-pyridinyl)-4-(2,5-dimethylanilino)-N,N-dimethylquinoline-2-carboxamide.
What is the SMILES notation for 3-chloro-6-(6-cyano-3-pyridinyl)-4-(2,5-dimethylanilino)-N,N-dimethylquinoline-2-carboxamide?
The canonical SMILES for 3-chloro-6-(6-cyano-3-pyridinyl)-4-(2,5-dimethylanilino)-N,N-dimethylquinoline-2-carboxamide is Cc1ccc(C)c(Nc2c(Cl)c(C(=O)N(C)C)nc3ccc(-c4ccc(C#N)nc4)cc23)c1.
What is the InChIKey of 3-chloro-6-(6-cyano-3-pyridinyl)-4-(2,5-dimethylanilino)-N,N-dimethylquinoline-2-carboxamide?
The InChIKey is DRFLUYBDNCFZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O/c1-15-5-6-16(2)22(11-15)31-24-20-12-17(18-7-9-19(13-28)29-14-18)8-10-21(20)30-25(23(24)27)26(33)32(3)4/h5-12,14H,1-4H3,(H,30,31).
What are the key properties of 3-chloro-6-(6-cyano-3-pyridinyl)-4-(2,5-dimethylanilino)-N,N-dimethylquinoline-2-carboxamide?
3-chloro-6-(6-cyano-3-pyridinyl)-4-(2,5-dimethylanilino)-N,N-dimethylquinoline-2-carboxamide has a molecular weight of 455.95 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(6-cyano-3-pyridinyl)-4-(2,5-dimethylanilino)-N,N-dimethylquinoline-2-carboxamide is sourced from PubChem (CID 126530362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).