5-[3-chloro-4-(2,5-dimethylanilino)quinolin-6-yl]pyridine-2-carbonitrile

C23H17ClN4 — CID 151268809

IUPAC5-[3-chloro-4-(2,5-dimethylanilino)quinolin-6-yl]pyridine-2-carbonitrile
SMILESCc1ccc(C)c(Nc2c(Cl)cnc3ccc(-c4ccc(C#N)nc4)cc23)c1
InChIInChI=1S/C23H17ClN4/c1-14-3-4-15(2)22(9-14)28-23-19-10-16(6-8-21(19)27-13-20(23)24)17-5-7-18(11-25)26-12-17/h3-10,12-13H,1-2H3,(H,27,28)
InChIKeyNVXKGSOVPKMURO-UHFFFAOYSA-N
MW384.87 g/mol
LogP6.18
Rot. Bonds3

About 5-[3-chloro-4-(2,5-dimethylanilino)quinolin-6-yl]pyridine-2-carbonitrile

5-[3-chloro-4-(2,5-dimethylanilino)quinolin-6-yl]pyridine-2-carbonitrile (PubChem CID 151268809) has the molecular formula C23H17ClN4 and a molecular weight of 384.87 g/mol. Its IUPAC name is 5-[3-chloro-4-(2,5-dimethylanilino)quinolin-6-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[3-chloro-4-(2,5-dimethylanilino)quinolin-6-yl]pyridine-2-carbonitrile
PubChem CID151268809
Molecular FormulaC23H17ClN4
Molecular Weight384.87 g/mol
Exact Mass384.11
IUPAC Name5-[3-chloro-4-(2,5-dimethylanilino)quinolin-6-yl]pyridine-2-carbonitrile
SMILESCc1ccc(C)c(Nc2c(Cl)cnc3ccc(-c4ccc(C#N)nc4)cc23)c1
InChIInChI=1S/C23H17ClN4/c1-14-3-4-15(2)22(9-14)28-23-19-10-16(6-8-21(19)27-13-20(23)24)17-5-7-18(11-25)26-12-17/h3-10,12-13H,1-2H3,(H,27,28)
InChIKeyNVXKGSOVPKMURO-UHFFFAOYSA-N
XLogP6.18
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.87
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-(2,5-dimethylanilino)quinolin-6-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[3-chloro-4-(2,5-dimethylanilino)quinolin-6-yl]pyridine-2-carbonitrile (CID 151268809) is 5-[3-chloro-4-(2,5-dimethylanilino)quinolin-6-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[3-chloro-4-(2,5-dimethylanilino)quinolin-6-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[3-chloro-4-(2,5-dimethylanilino)quinolin-6-yl]pyridine-2-carbonitrile is Cc1ccc(C)c(Nc2c(Cl)cnc3ccc(-c4ccc(C#N)nc4)cc23)c1.
What is the InChIKey of 5-[3-chloro-4-(2,5-dimethylanilino)quinolin-6-yl]pyridine-2-carbonitrile?
The InChIKey is NVXKGSOVPKMURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4/c1-14-3-4-15(2)22(9-14)28-23-19-10-16(6-8-21(19)27-13-20(23)24)17-5-7-18(11-25)26-12-17/h3-10,12-13H,1-2H3,(H,27,28).
What are the key properties of 5-[3-chloro-4-(2,5-dimethylanilino)quinolin-6-yl]pyridine-2-carbonitrile?
5-[3-chloro-4-(2,5-dimethylanilino)quinolin-6-yl]pyridine-2-carbonitrile has a molecular weight of 384.87 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-(2,5-dimethylanilino)quinolin-6-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 151268809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).