6-chloro-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-3H-quinazolin-4-one;5,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine

C37H41ClN10O — CID 136644904

IUPAC6-chloro-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-3H-quinazolin-4-one;5,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
SMILESCc1ncc(C)n2nc(CCc3cccc(N4CCCC4)n3)nc12.O=c1[nH]c(CCc2cccc(N3CCCC3)n2)nc2ccc(Cl)cc12
InChIInChI=1S/C19H19ClN4O.C18H22N6/c20-13-6-8-16-15(12-13)19(25)23-17(22-16)9-7-14-4-3-5-18(21-14)24-10-1-2-11-24;1-13-12-19-14(2)18-21-16(22-24(13)18)9-8-15-6-5-7-17(20-15)23-10-3-4-11-23/h3-6,8,12H,1-2,7,9-11H2,(H,22,23,25);5-7,12H,3-4,8-11H2,1-2H3
InChIKeyUDAOMBFHIQBJNA-UHFFFAOYSA-N
MW677.26 g/mol
LogP5.88
Rot. Bonds8

About 6-chloro-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-3H-quinazolin-4-one;5,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine

6-chloro-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-3H-quinazolin-4-one;5,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine (PubChem CID 136644904) has the molecular formula C37H41ClN10O and a molecular weight of 677.26 g/mol. Its IUPAC name is 6-chloro-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-3H-quinazolin-4-one;5,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name6-chloro-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-3H-quinazolin-4-one;5,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
PubChem CID136644904
Molecular FormulaC37H41ClN10O
Molecular Weight677.26 g/mol
Exact Mass676.32
IUPAC Name6-chloro-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-3H-quinazolin-4-one;5,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
SMILESCc1ncc(C)n2nc(CCc3cccc(N4CCCC4)n3)nc12.O=c1[nH]c(CCc2cccc(N3CCCC3)n2)nc2ccc(Cl)cc12
InChIInChI=1S/C19H19ClN4O.C18H22N6/c20-13-6-8-16-15(12-13)19(25)23-17(22-16)9-7-14-4-3-5-18(21-14)24-10-1-2-11-24;1-13-12-19-14(2)18-21-16(22-24(13)18)9-8-15-6-5-7-17(20-15)23-10-3-4-11-23/h3-6,8,12H,1-2,7,9-11H2,(H,22,23,25);5-7,12H,3-4,8-11H2,1-2H3
InChIKeyUDAOMBFHIQBJNA-UHFFFAOYSA-N
XLogP5.88
TPSA121.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.26
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-chloro-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-3H-quinazolin-4-one;5,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-3H-quinazolin-4-one;5,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine?
The IUPAC name of 6-chloro-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-3H-quinazolin-4-one;5,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine (CID 136644904) is 6-chloro-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-3H-quinazolin-4-one;5,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine.
What is the SMILES notation for 6-chloro-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-3H-quinazolin-4-one;5,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine?
The canonical SMILES for 6-chloro-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-3H-quinazolin-4-one;5,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine is Cc1ncc(C)n2nc(CCc3cccc(N4CCCC4)n3)nc12.O=c1[nH]c(CCc2cccc(N3CCCC3)n2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-3H-quinazolin-4-one;5,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine?
The InChIKey is UDAOMBFHIQBJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O.C18H22N6/c20-13-6-8-16-15(12-13)19(25)23-17(22-16)9-7-14-4-3-5-18(21-14)24-10-1-2-11-24;1-13-12-19-14(2)18-21-16(22-24(13)18)9-8-15-6-5-7-17(20-15)23-10-3-4-11-23/h3-6,8,12H,1-2,7,9-11H2,(H,22,23,25);5-7,12H,3-4,8-11H2,1-2H3.
What are the key properties of 6-chloro-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-3H-quinazolin-4-one;5,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine?
6-chloro-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-3H-quinazolin-4-one;5,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine has a molecular weight of 677.26 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-3H-quinazolin-4-one;5,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine is sourced from PubChem (CID 136644904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).