pyridin-3-yl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate

C23H16ClN7O2 — CID 137430998

IUPACpyridin-3-yl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
SMILESCn1ccc(-c2nc(N)c(C(=O)Oc3cccnc3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C23H16ClN7O2/c1-31-9-6-17(30-31)20-19(14-10-13-4-2-8-27-18(13)16(24)11-14)28-21(22(25)29-20)23(32)33-15-5-3-7-26-12-15/h2-12H,1H3,(H2,25,29)
InChIKeyKYPWJWNBFFZJNN-UHFFFAOYSA-N
MW457.88 g/mol
LogP3.94
Rot. Bonds4

About pyridin-3-yl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate

pyridin-3-yl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate (PubChem CID 137430998) has the molecular formula C23H16ClN7O2 and a molecular weight of 457.88 g/mol. Its IUPAC name is pyridin-3-yl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
PubChem CID137430998
Molecular FormulaC23H16ClN7O2
Molecular Weight457.88 g/mol
Exact Mass457.11
IUPAC Namepyridin-3-yl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
SMILESCn1ccc(-c2nc(N)c(C(=O)Oc3cccnc3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C23H16ClN7O2/c1-31-9-6-17(30-31)20-19(14-10-13-4-2-8-27-18(13)16(24)11-14)28-21(22(25)29-20)23(32)33-15-5-3-7-26-12-15/h2-12H,1H3,(H2,25,29)
InChIKeyKYPWJWNBFFZJNN-UHFFFAOYSA-N
XLogP3.94
TPSA121.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The IUPAC name of pyridin-3-yl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate (CID 137430998) is pyridin-3-yl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate.
What is the SMILES notation for pyridin-3-yl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The canonical SMILES for pyridin-3-yl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate is Cn1ccc(-c2nc(N)c(C(=O)Oc3cccnc3)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of pyridin-3-yl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The InChIKey is KYPWJWNBFFZJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN7O2/c1-31-9-6-17(30-31)20-19(14-10-13-4-2-8-27-18(13)16(24)11-14)28-21(22(25)29-20)23(32)33-15-5-3-7-26-12-15/h2-12H,1H3,(H2,25,29).
What are the key properties of pyridin-3-yl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
pyridin-3-yl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate has a molecular weight of 457.88 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 137430998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).