5-(2-chloroquinolin-5-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile

C29H28ClN5O — CID 89288535

IUPAC5-(2-chloroquinolin-5-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
SMILESN#Cc1cc(-c2cccc3nc(Cl)ccc23)c(C2CC2)nc1N1CCN(C(=O)C2CC2)C(C2CC2)C1
InChIInChI=1S/C29H28ClN5O/c30-26-11-10-22-21(2-1-3-24(22)32-26)23-14-20(15-31)28(33-27(23)18-6-7-18)34-12-13-35(29(36)19-8-9-19)25(16-34)17-4-5-17/h1-3,10-11,14,17-19,25H,4-9,12-13,16H2
InChIKeyCGKTYOSKCYKFJZ-UHFFFAOYSA-N
MW498.03 g/mol
LogP5.54
Rot. Bonds5

About 5-(2-chloroquinolin-5-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile

5-(2-chloroquinolin-5-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile (PubChem CID 89288535) has the molecular formula C29H28ClN5O and a molecular weight of 498.03 g/mol. Its IUPAC name is 5-(2-chloroquinolin-5-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(2-chloroquinolin-5-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
PubChem CID89288535
Molecular FormulaC29H28ClN5O
Molecular Weight498.03 g/mol
Exact Mass497.20
IUPAC Name5-(2-chloroquinolin-5-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
SMILESN#Cc1cc(-c2cccc3nc(Cl)ccc23)c(C2CC2)nc1N1CCN(C(=O)C2CC2)C(C2CC2)C1
InChIInChI=1S/C29H28ClN5O/c30-26-11-10-22-21(2-1-3-24(22)32-26)23-14-20(15-31)28(33-27(23)18-6-7-18)34-12-13-35(29(36)19-8-9-19)25(16-34)17-4-5-17/h1-3,10-11,14,17-19,25H,4-9,12-13,16H2
InChIKeyCGKTYOSKCYKFJZ-UHFFFAOYSA-N
XLogP5.54
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.03
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]quinolin-2-yl] trifluoromethanesulfonate
CID 89288424
(Z)-3-[2-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]-N-methylprop-2-enimidoyl chloride
CID 135292284
5-(1,3-benzoxazol-6-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 90301662
5-(2-aminopyrimidin-4-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 86728547
2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonitrile
CID 78013534
N-[3-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]ethenesulfonamide
CID 89288280
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile
CID 71137186
5-(2-amino-6-ethenylpyrimidin-4-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 89288284
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[(2S)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile
CID 90305584
2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 71119303
6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-quinolin-5-ylpyridine-3-carbonitrile
CID 90301665
2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile
CID 71119076

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroquinolin-5-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile?
The IUPAC name of 5-(2-chloroquinolin-5-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile (CID 89288535) is 5-(2-chloroquinolin-5-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile.
What is the SMILES notation for 5-(2-chloroquinolin-5-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile?
The canonical SMILES for 5-(2-chloroquinolin-5-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile is N#Cc1cc(-c2cccc3nc(Cl)ccc23)c(C2CC2)nc1N1CCN(C(=O)C2CC2)C(C2CC2)C1.
What is the InChIKey of 5-(2-chloroquinolin-5-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile?
The InChIKey is CGKTYOSKCYKFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O/c30-26-11-10-22-21(2-1-3-24(22)32-26)23-14-20(15-31)28(33-27(23)18-6-7-18)34-12-13-35(29(36)19-8-9-19)25(16-34)17-4-5-17/h1-3,10-11,14,17-19,25H,4-9,12-13,16H2.
What are the key properties of 5-(2-chloroquinolin-5-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile?
5-(2-chloroquinolin-5-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile has a molecular weight of 498.03 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroquinolin-5-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile is sourced from PubChem (CID 89288535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).