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

C25H18ClN5O2 — CID 137430547

IUPAC(1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate
SMILESCn1ccc(OC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)c1
InChIInChI=1S/C25H18ClN5O2/c1-31-11-9-18(14-31)33-25(32)23-24(27)30-21(15-6-3-2-4-7-15)22(29-23)17-12-16-8-5-10-28-20(16)19(26)13-17/h2-14H,1H3,(H2,27,30)
InChIKeyHOMGUSUFVRTVMB-UHFFFAOYSA-N
MW455.91 g/mol
LogP5.15
Rot. Bonds4

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

(1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate (PubChem CID 137430547) has the molecular formula C25H18ClN5O2 and a molecular weight of 455.91 g/mol. Its IUPAC name is (1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate.

Molecular Properties

Compound Name(1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate
PubChem CID137430547
Molecular FormulaC25H18ClN5O2
Molecular Weight455.91 g/mol
Exact Mass455.11
IUPAC Name(1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate
SMILESCn1ccc(OC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)c1
InChIInChI=1S/C25H18ClN5O2/c1-31-11-9-18(14-31)33-25(32)23-24(27)30-21(15-6-3-2-4-7-15)22(29-23)17-12-16-8-5-10-28-20(16)19(26)13-17/h2-14H,1H3,(H2,27,30)
InChIKeyHOMGUSUFVRTVMB-UHFFFAOYSA-N
XLogP5.15
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.91
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-phenylpyrazine-2-carboxylate?
The IUPAC name of (1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate (CID 137430547) is (1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate.
What is the SMILES notation for (1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate?
The canonical SMILES for (1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate is Cn1ccc(OC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)c1.
What is the InChIKey of (1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate?
The InChIKey is HOMGUSUFVRTVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O2/c1-31-11-9-18(14-31)33-25(32)23-24(27)30-21(15-6-3-2-4-7-15)22(29-23)17-12-16-8-5-10-28-20(16)19(26)13-17/h2-14H,1H3,(H2,27,30).
What are the key properties of (1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate?
(1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate has a molecular weight of 455.91 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate is sourced from PubChem (CID 137430547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).