1-(6-amino-3-quinolin-6-ylpyrazin-2-yl)pyrrolidin-2-one;6-chloro-5-quinolin-6-ylpyrazin-2-amine;cyclopentanone

C35H32ClN9O2 — CID 161156664

IUPAC1-(6-amino-3-quinolin-6-ylpyrazin-2-yl)pyrrolidin-2-one;6-chloro-5-quinolin-6-ylpyrazin-2-amine;cyclopentanone
SMILESNc1cnc(-c2ccc3ncccc3c2)c(Cl)n1.Nc1cnc(-c2ccc3ncccc3c2)c(N2CCCC2=O)n1.O=C1CCCC1
InChIInChI=1S/C17H15N5O.C13H9ClN4.C5H8O/c18-14-10-20-16(17(21-14)22-8-2-4-15(22)23)12-5-6-13-11(9-12)3-1-7-19-13;14-13-12(17-7-11(15)18-13)9-3-4-10-8(6-9)2-1-5-16-10;6-5-3-1-2-4-5/h1,3,5-7,9-10H,2,4,8H2,(H2,18,21);1-7H,(H2,15,18);1-4H2
InChIKeyUPJOTRRUAAHSJF-UHFFFAOYSA-N
MW646.16 g/mol
LogP6.46
Rot. Bonds3

About 1-(6-amino-3-quinolin-6-ylpyrazin-2-yl)pyrrolidin-2-one;6-chloro-5-quinolin-6-ylpyrazin-2-amine;cyclopentanone

1-(6-amino-3-quinolin-6-ylpyrazin-2-yl)pyrrolidin-2-one;6-chloro-5-quinolin-6-ylpyrazin-2-amine;cyclopentanone (PubChem CID 161156664) has the molecular formula C35H32ClN9O2 and a molecular weight of 646.16 g/mol. Its IUPAC name is 1-(6-amino-3-quinolin-6-ylpyrazin-2-yl)pyrrolidin-2-one;6-chloro-5-quinolin-6-ylpyrazin-2-amine;cyclopentanone.

Molecular Properties

Compound Name1-(6-amino-3-quinolin-6-ylpyrazin-2-yl)pyrrolidin-2-one;6-chloro-5-quinolin-6-ylpyrazin-2-amine;cyclopentanone
PubChem CID161156664
Molecular FormulaC35H32ClN9O2
Molecular Weight646.16 g/mol
Exact Mass645.24
IUPAC Name1-(6-amino-3-quinolin-6-ylpyrazin-2-yl)pyrrolidin-2-one;6-chloro-5-quinolin-6-ylpyrazin-2-amine;cyclopentanone
SMILESNc1cnc(-c2ccc3ncccc3c2)c(Cl)n1.Nc1cnc(-c2ccc3ncccc3c2)c(N2CCCC2=O)n1.O=C1CCCC1
InChIInChI=1S/C17H15N5O.C13H9ClN4.C5H8O/c18-14-10-20-16(17(21-14)22-8-2-4-15(22)23)12-5-6-13-11(9-12)3-1-7-19-13;14-13-12(17-7-11(15)18-13)9-3-4-10-8(6-9)2-1-5-16-10;6-5-3-1-2-4-5/h1,3,5-7,9-10H,2,4,8H2,(H2,18,21);1-7H,(H2,15,18);1-4H2
InChIKeyUPJOTRRUAAHSJF-UHFFFAOYSA-N
XLogP6.46
TPSA166.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.16
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3-quinolin-6-ylpyrazin-2-yl)pyrrolidin-2-one;6-chloro-5-quinolin-6-ylpyrazin-2-amine;cyclopentanone?
The IUPAC name of 1-(6-amino-3-quinolin-6-ylpyrazin-2-yl)pyrrolidin-2-one;6-chloro-5-quinolin-6-ylpyrazin-2-amine;cyclopentanone (CID 161156664) is 1-(6-amino-3-quinolin-6-ylpyrazin-2-yl)pyrrolidin-2-one;6-chloro-5-quinolin-6-ylpyrazin-2-amine;cyclopentanone.
What is the SMILES notation for 1-(6-amino-3-quinolin-6-ylpyrazin-2-yl)pyrrolidin-2-one;6-chloro-5-quinolin-6-ylpyrazin-2-amine;cyclopentanone?
The canonical SMILES for 1-(6-amino-3-quinolin-6-ylpyrazin-2-yl)pyrrolidin-2-one;6-chloro-5-quinolin-6-ylpyrazin-2-amine;cyclopentanone is Nc1cnc(-c2ccc3ncccc3c2)c(Cl)n1.Nc1cnc(-c2ccc3ncccc3c2)c(N2CCCC2=O)n1.O=C1CCCC1.
What is the InChIKey of 1-(6-amino-3-quinolin-6-ylpyrazin-2-yl)pyrrolidin-2-one;6-chloro-5-quinolin-6-ylpyrazin-2-amine;cyclopentanone?
The InChIKey is UPJOTRRUAAHSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O.C13H9ClN4.C5H8O/c18-14-10-20-16(17(21-14)22-8-2-4-15(22)23)12-5-6-13-11(9-12)3-1-7-19-13;14-13-12(17-7-11(15)18-13)9-3-4-10-8(6-9)2-1-5-16-10;6-5-3-1-2-4-5/h1,3,5-7,9-10H,2,4,8H2,(H2,18,21);1-7H,(H2,15,18);1-4H2.
What are the key properties of 1-(6-amino-3-quinolin-6-ylpyrazin-2-yl)pyrrolidin-2-one;6-chloro-5-quinolin-6-ylpyrazin-2-amine;cyclopentanone?
1-(6-amino-3-quinolin-6-ylpyrazin-2-yl)pyrrolidin-2-one;6-chloro-5-quinolin-6-ylpyrazin-2-amine;cyclopentanone has a molecular weight of 646.16 g/mol, XLogP of 6.46, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-3-quinolin-6-ylpyrazin-2-yl)pyrrolidin-2-one;6-chloro-5-quinolin-6-ylpyrazin-2-amine;cyclopentanone is sourced from PubChem (CID 161156664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).