cyclohexylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate

C25H25ClN6O2 — CID 137431001

IUPACcyclohexylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
SMILESCn1ccc(-c2nc(N)c(C(=O)OCC3CCCCC3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C25H25ClN6O2/c1-32-11-9-19(31-32)22-21(17-12-16-8-5-10-28-20(16)18(26)13-17)29-23(24(27)30-22)25(33)34-14-15-6-3-2-4-7-15/h5,8-13,15H,2-4,6-7,14H2,1H3,(H2,27,30)
InChIKeyTUGOAXOOVAPQCE-UHFFFAOYSA-N
MW476.97 g/mol
LogP5.07
Rot. Bonds5

About cyclohexylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate

cyclohexylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate (PubChem CID 137431001) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is cyclohexylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
PubChem CID137431001
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC Namecyclohexylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
SMILESCn1ccc(-c2nc(N)c(C(=O)OCC3CCCCC3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C25H25ClN6O2/c1-32-11-9-19(31-32)22-21(17-12-16-8-5-10-28-20(16)18(26)13-17)29-23(24(27)30-22)25(33)34-14-15-6-3-2-4-7-15/h5,8-13,15H,2-4,6-7,14H2,1H3,(H2,27,30)
InChIKeyTUGOAXOOVAPQCE-UHFFFAOYSA-N
XLogP5.07
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.97
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The IUPAC name of cyclohexylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate (CID 137431001) is cyclohexylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate.
What is the SMILES notation for cyclohexylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The canonical SMILES for cyclohexylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate is Cn1ccc(-c2nc(N)c(C(=O)OCC3CCCCC3)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of cyclohexylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The InChIKey is TUGOAXOOVAPQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-32-11-9-19(31-32)22-21(17-12-16-8-5-10-28-20(16)18(26)13-17)29-23(24(27)30-22)25(33)34-14-15-6-3-2-4-7-15/h5,8-13,15H,2-4,6-7,14H2,1H3,(H2,27,30).
What are the key properties of cyclohexylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
cyclohexylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate has a molecular weight of 476.97 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 137431001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).