6-(8-chloroquinolin-6-yl)-3-[3-[(6-cyano-3-pyridinyl)amino]propylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile

C27H21ClN10 — CID 137430527

IUPAC6-(8-chloroquinolin-6-yl)-3-[3-[(6-cyano-3-pyridinyl)amino]propylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile
SMILESCn1ccc(-c2nc(NCCCNc3ccc(C#N)nc3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C27H21ClN10/c1-38-11-7-22(37-38)26-25(18-12-17-4-2-8-32-24(17)21(28)13-18)35-23(15-30)27(36-26)33-10-3-9-31-20-6-5-19(14-29)34-16-20/h2,4-8,11-13,16,31H,3,9-10H2,1H3,(H,33,36)
InChIKeyPXFUIZDEKGGQLW-UHFFFAOYSA-N
MW520.99 g/mol
LogP4.80
Rot. Bonds8

About 6-(8-chloroquinolin-6-yl)-3-[3-[(6-cyano-3-pyridinyl)amino]propylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile

6-(8-chloroquinolin-6-yl)-3-[3-[(6-cyano-3-pyridinyl)amino]propylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile (PubChem CID 137430527) has the molecular formula C27H21ClN10 and a molecular weight of 520.99 g/mol. Its IUPAC name is 6-(8-chloroquinolin-6-yl)-3-[3-[(6-cyano-3-pyridinyl)amino]propylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-(8-chloroquinolin-6-yl)-3-[3-[(6-cyano-3-pyridinyl)amino]propylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile
PubChem CID137430527
Molecular FormulaC27H21ClN10
Molecular Weight520.99 g/mol
Exact Mass520.16
IUPAC Name6-(8-chloroquinolin-6-yl)-3-[3-[(6-cyano-3-pyridinyl)amino]propylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile
SMILESCn1ccc(-c2nc(NCCCNc3ccc(C#N)nc3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C27H21ClN10/c1-38-11-7-22(37-38)26-25(18-12-17-4-2-8-32-24(17)21(28)13-18)35-23(15-30)27(36-26)33-10-3-9-31-20-6-5-19(14-29)34-16-20/h2,4-8,11-13,16,31H,3,9-10H2,1H3,(H,33,36)
InChIKeyPXFUIZDEKGGQLW-UHFFFAOYSA-N
XLogP4.80
TPSA141.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.99
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(8-chloroquinolin-6-yl)-3-[3-[(6-cyano-3-pyridinyl)amino]propylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile?
The IUPAC name of 6-(8-chloroquinolin-6-yl)-3-[3-[(6-cyano-3-pyridinyl)amino]propylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile (CID 137430527) is 6-(8-chloroquinolin-6-yl)-3-[3-[(6-cyano-3-pyridinyl)amino]propylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile.
What is the SMILES notation for 6-(8-chloroquinolin-6-yl)-3-[3-[(6-cyano-3-pyridinyl)amino]propylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile?
The canonical SMILES for 6-(8-chloroquinolin-6-yl)-3-[3-[(6-cyano-3-pyridinyl)amino]propylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile is Cn1ccc(-c2nc(NCCCNc3ccc(C#N)nc3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of 6-(8-chloroquinolin-6-yl)-3-[3-[(6-cyano-3-pyridinyl)amino]propylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile?
The InChIKey is PXFUIZDEKGGQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN10/c1-38-11-7-22(37-38)26-25(18-12-17-4-2-8-32-24(17)21(28)13-18)35-23(15-30)27(36-26)33-10-3-9-31-20-6-5-19(14-29)34-16-20/h2,4-8,11-13,16,31H,3,9-10H2,1H3,(H,33,36).
What are the key properties of 6-(8-chloroquinolin-6-yl)-3-[3-[(6-cyano-3-pyridinyl)amino]propylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile?
6-(8-chloroquinolin-6-yl)-3-[3-[(6-cyano-3-pyridinyl)amino]propylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile has a molecular weight of 520.99 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-chloroquinolin-6-yl)-3-[3-[(6-cyano-3-pyridinyl)amino]propylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile is sourced from PubChem (CID 137430527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).