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

C25H27ClN8O — CID 137431123

IUPAC1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea
SMILESCn1ccc(-c2nc(N)c(NC(=O)NCC3CCCCC3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C25H27ClN8O/c1-34-11-9-19(33-34)22-21(17-12-16-8-5-10-28-20(16)18(26)13-17)31-24(23(27)30-22)32-25(35)29-14-15-6-3-2-4-7-15/h5,8-13,15H,2-4,6-7,14H2,1H3,(H2,27,30)(H2,29,31,32,35)
InChIKeyXLSOXYXCQXLQMZ-UHFFFAOYSA-N
MW491.00 g/mol
LogP5.03
Rot. Bonds5

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

1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea (PubChem CID 137431123) has the molecular formula C25H27ClN8O and a molecular weight of 491.00 g/mol. Its IUPAC name is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea.

Molecular Properties

Compound Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea
PubChem CID137431123
Molecular FormulaC25H27ClN8O
Molecular Weight491.00 g/mol
Exact Mass490.20
IUPAC Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea
SMILESCn1ccc(-c2nc(N)c(NC(=O)NCC3CCCCC3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C25H27ClN8O/c1-34-11-9-19(33-34)22-21(17-12-16-8-5-10-28-20(16)18(26)13-17)31-24(23(27)30-22)32-25(35)29-14-15-6-3-2-4-7-15/h5,8-13,15H,2-4,6-7,14H2,1H3,(H2,27,30)(H2,29,31,32,35)
InChIKeyXLSOXYXCQXLQMZ-UHFFFAOYSA-N
XLogP5.03
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.00
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(cyclohexylmethyl)urea?
The IUPAC name of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea (CID 137431123) is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea.
What is the SMILES notation for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea?
The canonical SMILES for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea is Cn1ccc(-c2nc(N)c(NC(=O)NCC3CCCCC3)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-(cyclohexylmethyl)urea?
The InChIKey is XLSOXYXCQXLQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O/c1-34-11-9-19(33-34)22-21(17-12-16-8-5-10-28-20(16)18(26)13-17)31-24(23(27)30-22)32-25(35)29-14-15-6-3-2-4-7-15/h5,8-13,15H,2-4,6-7,14H2,1H3,(H2,27,30)(H2,29,31,32,35).
What are the key properties of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea?
1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea has a molecular weight of 491.00 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-(cyclohexylmethyl)urea is sourced from PubChem (CID 137431123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).