propan-2-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate

C22H18ClN7O2 — CID 137431081

IUPACpropan-2-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
SMILESCC(C)OC(=O)Nc1nc(-c2ccn(C)n2)c(-c2cc(Cl)c3ncccc3c2)nc1C#N
InChIInChI=1S/C22H18ClN7O2/c1-12(2)32-22(31)28-21-17(11-24)26-19(20(27-21)16-6-8-30(3)29-16)14-9-13-5-4-7-25-18(13)15(23)10-14/h4-10,12H,1-3H3,(H,27,28,31)
InChIKeyHRIVUDSOZAPAQM-UHFFFAOYSA-N
MW447.89 g/mol
LogP4.57
Rot. Bonds4

About propan-2-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate

propan-2-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate (PubChem CID 137431081) has the molecular formula C22H18ClN7O2 and a molecular weight of 447.89 g/mol. Its IUPAC name is propan-2-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
PubChem CID137431081
Molecular FormulaC22H18ClN7O2
Molecular Weight447.89 g/mol
Exact Mass447.12
IUPAC Namepropan-2-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
SMILESCC(C)OC(=O)Nc1nc(-c2ccn(C)n2)c(-c2cc(Cl)c3ncccc3c2)nc1C#N
InChIInChI=1S/C22H18ClN7O2/c1-12(2)32-22(31)28-21-17(11-24)26-19(20(27-21)16-6-8-30(3)29-16)14-9-13-5-4-7-25-18(13)15(23)10-14/h4-10,12H,1-3H3,(H,27,28,31)
InChIKeyHRIVUDSOZAPAQM-UHFFFAOYSA-N
XLogP4.57
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate (CID 137431081) is propan-2-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate is CC(C)OC(=O)Nc1nc(-c2ccn(C)n2)c(-c2cc(Cl)c3ncccc3c2)nc1C#N.
What is the InChIKey of propan-2-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
The InChIKey is HRIVUDSOZAPAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7O2/c1-12(2)32-22(31)28-21-17(11-24)26-19(20(27-21)16-6-8-30(3)29-16)14-9-13-5-4-7-25-18(13)15(23)10-14/h4-10,12H,1-3H3,(H,27,28,31).
What are the key properties of propan-2-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
propan-2-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate has a molecular weight of 447.89 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate is sourced from PubChem (CID 137431081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).