1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea

C28H23ClN6O2 — CID 137431632

IUPAC1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)cc1
InChIInChI=1S/C28H23ClN6O2/c1-37-21-11-9-17(10-12-21)16-32-28(36)35-27-26(30)33-24(18-6-3-2-4-7-18)25(34-27)20-14-19-8-5-13-31-23(19)22(29)15-20/h2-15H,16H2,1H3,(H2,30,33)(H2,32,34,35,36)
InChIKeyDHUPAOXBCOQWRR-UHFFFAOYSA-N
MW510.99 g/mol
LogP5.92
Rot. Bonds6

About 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea

1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 137431632) has the molecular formula C28H23ClN6O2 and a molecular weight of 510.99 g/mol. Its IUPAC name is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea
PubChem CID137431632
Molecular FormulaC28H23ClN6O2
Molecular Weight510.99 g/mol
Exact Mass510.16
IUPAC Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)cc1
InChIInChI=1S/C28H23ClN6O2/c1-37-21-11-9-17(10-12-21)16-32-28(36)35-27-26(30)33-24(18-6-3-2-4-7-18)25(34-27)20-14-19-8-5-13-31-23(19)22(29)15-20/h2-15H,16H2,1H3,(H2,30,33)(H2,32,34,35,36)
InChIKeyDHUPAOXBCOQWRR-UHFFFAOYSA-N
XLogP5.92
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.99
LogP ≤ 55.92
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-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea (CID 137431632) is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)cc1.
What is the InChIKey of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea?
The InChIKey is DHUPAOXBCOQWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN6O2/c1-37-21-11-9-17(10-12-21)16-32-28(36)35-27-26(30)33-24(18-6-3-2-4-7-18)25(34-27)20-14-19-8-5-13-31-23(19)22(29)15-20/h2-15H,16H2,1H3,(H2,30,33)(H2,32,34,35,36).
What are the key properties of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea?
1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 510.99 g/mol, XLogP of 5.92, 6 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-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 137431632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).