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

C27H22ClN7O2 — CID 137431629

IUPAC1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)cn1
InChIInChI=1S/C27H22ClN7O2/c1-37-21-10-9-16(14-31-21)15-32-27(36)35-26-25(29)33-23(17-6-3-2-4-7-17)24(34-26)19-12-18-8-5-11-30-22(18)20(28)13-19/h2-14H,15H2,1H3,(H2,29,33)(H2,32,34,35,36)
InChIKeyURPZUPITQZNVPE-UHFFFAOYSA-N
MW511.97 g/mol
LogP5.32
Rot. Bonds6

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

1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea (PubChem CID 137431629) has the molecular formula C27H22ClN7O2 and a molecular weight of 511.97 g/mol. Its IUPAC name is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
PubChem CID137431629
Molecular FormulaC27H22ClN7O2
Molecular Weight511.97 g/mol
Exact Mass511.15
IUPAC Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)cn1
InChIInChI=1S/C27H22ClN7O2/c1-37-21-10-9-16(14-31-21)15-32-27(36)35-26-25(29)33-23(17-6-3-2-4-7-17)24(34-26)19-12-18-8-5-11-30-22(18)20(28)13-19/h2-14H,15H2,1H3,(H2,29,33)(H2,32,34,35,36)
InChIKeyURPZUPITQZNVPE-UHFFFAOYSA-N
XLogP5.32
TPSA127.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.97
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[(6-methoxy-3-pyridinyl)methyl]urea?
The IUPAC name of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea (CID 137431629) is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea is COc1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)cn1.
What is the InChIKey of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea?
The InChIKey is URPZUPITQZNVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN7O2/c1-37-21-10-9-16(14-31-21)15-32-27(36)35-26-25(29)33-23(17-6-3-2-4-7-17)24(34-26)19-12-18-8-5-11-30-22(18)20(28)13-19/h2-14H,15H2,1H3,(H2,29,33)(H2,32,34,35,36).
What are the key properties of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea?
1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea has a molecular weight of 511.97 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(6-methoxy-3-pyridinyl)methyl]urea is sourced from PubChem (CID 137431629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).