1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-yl)urea

C23H23ClN8O2 — CID 137431211

IUPAC1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-yl)urea
SMILESCn1ccc(-c2nc(N)c(NC(=O)NC3CCOCC3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C23H23ClN8O2/c1-32-8-4-17(31-32)20-19(14-11-13-3-2-7-26-18(13)16(24)12-14)29-22(21(25)28-20)30-23(33)27-15-5-9-34-10-6-15/h2-4,7-8,11-12,15H,5-6,9-10H2,1H3,(H2,25,28)(H2,27,29,30,33)
InChIKeyGPWOPQOCFFGWFE-UHFFFAOYSA-N
MW478.94 g/mol
LogP3.63
Rot. Bonds4

About 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-yl)urea

1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-yl)urea (PubChem CID 137431211) has the molecular formula C23H23ClN8O2 and a molecular weight of 478.94 g/mol. Its IUPAC name is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-yl)urea
PubChem CID137431211
Molecular FormulaC23H23ClN8O2
Molecular Weight478.94 g/mol
Exact Mass478.16
IUPAC Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-yl)urea
SMILESCn1ccc(-c2nc(N)c(NC(=O)NC3CCOCC3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C23H23ClN8O2/c1-32-8-4-17(31-32)20-19(14-11-13-3-2-7-26-18(13)16(24)12-14)29-22(21(25)28-20)30-23(33)27-15-5-9-34-10-6-15/h2-4,7-8,11-12,15H,5-6,9-10H2,1H3,(H2,25,28)(H2,27,29,30,33)
InChIKeyGPWOPQOCFFGWFE-UHFFFAOYSA-N
XLogP3.63
TPSA132.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-yl)urea?
The IUPAC name of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-yl)urea (CID 137431211) is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-yl)urea?
The canonical SMILES for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-yl)urea is Cn1ccc(-c2nc(N)c(NC(=O)NC3CCOCC3)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-yl)urea?
The InChIKey is GPWOPQOCFFGWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN8O2/c1-32-8-4-17(31-32)20-19(14-11-13-3-2-7-26-18(13)16(24)12-14)29-22(21(25)28-20)30-23(33)27-15-5-9-34-10-6-15/h2-4,7-8,11-12,15H,5-6,9-10H2,1H3,(H2,25,28)(H2,27,29,30,33).
What are the key properties of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-yl)urea?
1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-yl)urea has a molecular weight of 478.94 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-yl)urea is sourced from PubChem (CID 137431211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).