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

C23H18ClN7O2 — CID 137430996

IUPAC(1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
SMILESCn1ccc(OC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)c1
InChIInChI=1S/C23H18ClN7O2/c1-30-8-5-15(12-30)33-23(32)21-22(25)28-20(17-6-9-31(2)29-17)19(27-21)14-10-13-4-3-7-26-18(13)16(24)11-14/h3-12H,1-2H3,(H2,25,28)
InChIKeyHEOLFJCBHXRWJH-UHFFFAOYSA-N
MW459.90 g/mol
LogP3.89
Rot. Bonds4

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

(1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate (PubChem CID 137430996) has the molecular formula C23H18ClN7O2 and a molecular weight of 459.90 g/mol. Its IUPAC name is (1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name(1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
PubChem CID137430996
Molecular FormulaC23H18ClN7O2
Molecular Weight459.90 g/mol
Exact Mass459.12
IUPAC Name(1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
SMILESCn1ccc(OC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)c1
InChIInChI=1S/C23H18ClN7O2/c1-30-8-5-15(12-30)33-23(32)21-22(25)28-20(17-6-9-31(2)29-17)19(27-21)14-10-13-4-3-7-26-18(13)16(24)11-14/h3-12H,1-2H3,(H2,25,28)
InChIKeyHEOLFJCBHXRWJH-UHFFFAOYSA-N
XLogP3.89
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.90
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The IUPAC name of (1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate (CID 137430996) is (1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate.
What is the SMILES notation for (1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The canonical SMILES for (1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate is Cn1ccc(OC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)c1.
What is the InChIKey of (1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The InChIKey is HEOLFJCBHXRWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7O2/c1-30-8-5-15(12-30)33-23(32)21-22(25)28-20(17-6-9-31(2)29-17)19(27-21)14-10-13-4-3-7-26-18(13)16(24)11-14/h3-12H,1-2H3,(H2,25,28).
What are the key properties of (1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
(1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate has a molecular weight of 459.90 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 137430996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).