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

C24H25ClN8O2 — CID 137431130

IUPAC1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-ylmethyl)urea
SMILESCn1ccc(-c2nc(N)c(NC(=O)NCC3CCOCC3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C24H25ClN8O2/c1-33-8-4-18(32-33)21-20(16-11-15-3-2-7-27-19(15)17(25)12-16)30-23(22(26)29-21)31-24(34)28-13-14-5-9-35-10-6-14/h2-4,7-8,11-12,14H,5-6,9-10,13H2,1H3,(H2,26,29)(H2,28,30,31,34)
InChIKeyLCYLJNUZZUFYAB-UHFFFAOYSA-N
MW492.97 g/mol
LogP3.88
Rot. Bonds5

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

1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-ylmethyl)urea (PubChem CID 137431130) has the molecular formula C24H25ClN8O2 and a molecular weight of 492.97 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-ylmethyl)urea.

Molecular Properties

Compound Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-ylmethyl)urea
PubChem CID137431130
Molecular FormulaC24H25ClN8O2
Molecular Weight492.97 g/mol
Exact Mass492.18
IUPAC Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-ylmethyl)urea
SMILESCn1ccc(-c2nc(N)c(NC(=O)NCC3CCOCC3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C24H25ClN8O2/c1-33-8-4-18(32-33)21-20(16-11-15-3-2-7-27-19(15)17(25)12-16)30-23(22(26)29-21)31-24(34)28-13-14-5-9-35-10-6-14/h2-4,7-8,11-12,14H,5-6,9-10,13H2,1H3,(H2,26,29)(H2,28,30,31,34)
InChIKeyLCYLJNUZZUFYAB-UHFFFAOYSA-N
XLogP3.88
TPSA132.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.97
LogP ≤ 53.88
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-ylmethyl)urea?
The IUPAC name of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-ylmethyl)urea (CID 137431130) is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-ylmethyl)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-ylmethyl)urea?
The canonical SMILES for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-ylmethyl)urea is Cn1ccc(-c2nc(N)c(NC(=O)NCC3CCOCC3)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-ylmethyl)urea?
The InChIKey is LCYLJNUZZUFYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN8O2/c1-33-8-4-18(32-33)21-20(16-11-15-3-2-7-27-19(15)17(25)12-16)30-23(22(26)29-21)31-24(34)28-13-14-5-9-35-10-6-14/h2-4,7-8,11-12,14H,5-6,9-10,13H2,1H3,(H2,26,29)(H2,28,30,31,34).
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-ylmethyl)urea?
1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(oxan-4-ylmethyl)urea has a molecular weight of 492.97 g/mol, XLogP of 3.88, 5 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-ylmethyl)urea is sourced from PubChem (CID 137431130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).