4-chloro-3-[1-[7-chloro-2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]benzonitrile

C23H20Cl2N6O — CID 90038387

IUPAC4-chloro-3-[1-[7-chloro-2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]benzonitrile
SMILESN#Cc1ccc(Cl)c(C(=O)C2CCN(c3nc4cnc(Cl)cc4nc3NC3CC3)CC2)c1
InChIInChI=1S/C23H20Cl2N6O/c24-17-4-1-13(11-26)9-16(17)21(32)14-5-7-31(8-6-14)23-22(28-15-2-3-15)29-18-10-20(25)27-12-19(18)30-23/h1,4,9-10,12,14-15H,2-3,5-8H2,(H,28,29)
InChIKeyCJZSGQYXEQRDRE-UHFFFAOYSA-N
MW467.36 g/mol
LogP4.88
Rot. Bonds5

About 4-chloro-3-[1-[7-chloro-2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]benzonitrile

4-chloro-3-[1-[7-chloro-2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]benzonitrile (PubChem CID 90038387) has the molecular formula C23H20Cl2N6O and a molecular weight of 467.36 g/mol. Its IUPAC name is 4-chloro-3-[1-[7-chloro-2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[1-[7-chloro-2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]benzonitrile
PubChem CID90038387
Molecular FormulaC23H20Cl2N6O
Molecular Weight467.36 g/mol
Exact Mass466.11
IUPAC Name4-chloro-3-[1-[7-chloro-2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]benzonitrile
SMILESN#Cc1ccc(Cl)c(C(=O)C2CCN(c3nc4cnc(Cl)cc4nc3NC3CC3)CC2)c1
InChIInChI=1S/C23H20Cl2N6O/c24-17-4-1-13(11-26)9-16(17)21(32)14-5-7-31(8-6-14)23-22(28-15-2-3-15)29-18-10-20(25)27-12-19(18)30-23/h1,4,9-10,12,14-15H,2-3,5-8H2,(H,28,29)
InChIKeyCJZSGQYXEQRDRE-UHFFFAOYSA-N
XLogP4.88
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 54.88
H-Bond Donors ≤ 51
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 4-chloro-3-[1-[7-chloro-2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]benzonitrile?
The IUPAC name of 4-chloro-3-[1-[7-chloro-2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]benzonitrile (CID 90038387) is 4-chloro-3-[1-[7-chloro-2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]benzonitrile.
What is the SMILES notation for 4-chloro-3-[1-[7-chloro-2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]benzonitrile?
The canonical SMILES for 4-chloro-3-[1-[7-chloro-2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]benzonitrile is N#Cc1ccc(Cl)c(C(=O)C2CCN(c3nc4cnc(Cl)cc4nc3NC3CC3)CC2)c1.
What is the InChIKey of 4-chloro-3-[1-[7-chloro-2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]benzonitrile?
The InChIKey is CJZSGQYXEQRDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6O/c24-17-4-1-13(11-26)9-16(17)21(32)14-5-7-31(8-6-14)23-22(28-15-2-3-15)29-18-10-20(25)27-12-19(18)30-23/h1,4,9-10,12,14-15H,2-3,5-8H2,(H,28,29).
What are the key properties of 4-chloro-3-[1-[7-chloro-2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]benzonitrile?
4-chloro-3-[1-[7-chloro-2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]benzonitrile has a molecular weight of 467.36 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[1-[7-chloro-2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]benzonitrile is sourced from PubChem (CID 90038387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).