3-amino-6-(8-chloroquinolin-6-yl)-5-phenyl-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide

C27H21ClN6O — CID 154604745

IUPAC3-amino-6-(8-chloroquinolin-6-yl)-5-phenyl-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccccc2)nc1N)c1ccccn1
InChIInChI=1S/C27H21ClN6O/c1-16(21-11-5-6-12-30-21)32-27(35)25-26(29)34-23(17-8-3-2-4-9-17)24(33-25)19-14-18-10-7-13-31-22(18)20(28)15-19/h2-16H,1H3,(H2,29,34)(H,32,35)/t16-/m1/s1
InChIKeyXIRGYQHKLDKYHB-MRXNPFEDSA-N
MW480.96 g/mol
LogP5.48
Rot. Bonds5

About 3-amino-6-(8-chloroquinolin-6-yl)-5-phenyl-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide

3-amino-6-(8-chloroquinolin-6-yl)-5-phenyl-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide (PubChem CID 154604745) has the molecular formula C27H21ClN6O and a molecular weight of 480.96 g/mol. Its IUPAC name is 3-amino-6-(8-chloroquinolin-6-yl)-5-phenyl-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(8-chloroquinolin-6-yl)-5-phenyl-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide
PubChem CID154604745
Molecular FormulaC27H21ClN6O
Molecular Weight480.96 g/mol
Exact Mass480.15
IUPAC Name3-amino-6-(8-chloroquinolin-6-yl)-5-phenyl-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccccc2)nc1N)c1ccccn1
InChIInChI=1S/C27H21ClN6O/c1-16(21-11-5-6-12-30-21)32-27(35)25-26(29)34-23(17-8-3-2-4-9-17)24(33-25)19-14-18-10-7-13-31-22(18)20(28)15-19/h2-16H,1H3,(H2,29,34)(H,32,35)/t16-/m1/s1
InChIKeyXIRGYQHKLDKYHB-MRXNPFEDSA-N
XLogP5.48
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.96
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(8-chloroquinolin-6-yl)-5-phenyl-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(8-chloroquinolin-6-yl)-5-phenyl-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide (CID 154604745) is 3-amino-6-(8-chloroquinolin-6-yl)-5-phenyl-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(8-chloroquinolin-6-yl)-5-phenyl-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(8-chloroquinolin-6-yl)-5-phenyl-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide is C[C@@H](NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccccc2)nc1N)c1ccccn1.
What is the InChIKey of 3-amino-6-(8-chloroquinolin-6-yl)-5-phenyl-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide?
The InChIKey is XIRGYQHKLDKYHB-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H21ClN6O/c1-16(21-11-5-6-12-30-21)32-27(35)25-26(29)34-23(17-8-3-2-4-9-17)24(33-25)19-14-18-10-7-13-31-22(18)20(28)15-19/h2-16H,1H3,(H2,29,34)(H,32,35)/t16-/m1/s1.
What are the key properties of 3-amino-6-(8-chloroquinolin-6-yl)-5-phenyl-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide?
3-amino-6-(8-chloroquinolin-6-yl)-5-phenyl-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide has a molecular weight of 480.96 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(8-chloroquinolin-6-yl)-5-phenyl-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 154604745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).