1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea

C26H22ClN7O — CID 137431634

IUPAC1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea
SMILESCn1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)c1
InChIInChI=1S/C26H22ClN7O/c1-34-11-9-16(15-34)14-30-26(35)33-25-24(28)31-22(17-6-3-2-4-7-17)23(32-25)19-12-18-8-5-10-29-21(18)20(27)13-19/h2-13,15H,14H2,1H3,(H2,28,31)(H2,30,32,33,35)
InChIKeyQCJADOQZWKSIMP-UHFFFAOYSA-N
MW483.96 g/mol
LogP5.25
Rot. Bonds5

About 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea

1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea (PubChem CID 137431634) has the molecular formula C26H22ClN7O and a molecular weight of 483.96 g/mol. Its IUPAC name is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea
PubChem CID137431634
Molecular FormulaC26H22ClN7O
Molecular Weight483.96 g/mol
Exact Mass483.16
IUPAC Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea
SMILESCn1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)c1
InChIInChI=1S/C26H22ClN7O/c1-34-11-9-16(15-34)14-30-26(35)33-25-24(28)31-22(17-6-3-2-4-7-17)23(32-25)19-12-18-8-5-10-29-21(18)20(27)13-19/h2-13,15H,14H2,1H3,(H2,28,31)(H2,30,32,33,35)
InChIKeyQCJADOQZWKSIMP-UHFFFAOYSA-N
XLogP5.25
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea?
The IUPAC name of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea (CID 137431634) is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea.
What is the SMILES notation for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea?
The canonical SMILES for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea is Cn1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)c1.
What is the InChIKey of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea?
The InChIKey is QCJADOQZWKSIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7O/c1-34-11-9-16(15-34)14-30-26(35)33-25-24(28)31-22(17-6-3-2-4-7-17)23(32-25)19-12-18-8-5-10-29-21(18)20(27)13-19/h2-13,15H,14H2,1H3,(H2,28,31)(H2,30,32,33,35).
What are the key properties of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea?
1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea has a molecular weight of 483.96 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea is sourced from PubChem (CID 137431634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).