4-[[5,6-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine

C20H27N7OS — CID 71905460

IUPAC4-[[5,6-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
SMILESCc1sc2nc(CN3CCOCC3)nc(N3CCCC3c3nncn3C)c2c1C
InChIInChI=1S/C20H27N7OS/c1-13-14(2)29-20-17(13)19(22-16(23-20)11-26-7-9-28-10-8-26)27-6-4-5-15(27)18-24-21-12-25(18)3/h12,15H,4-11H2,1-3H3
InChIKeyGQXJEVCRVDUOBI-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.61
Rot. Bonds4

About 4-[[5,6-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine

4-[[5,6-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine (PubChem CID 71905460) has the molecular formula C20H27N7OS and a molecular weight of 413.55 g/mol. Its IUPAC name is 4-[[5,6-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5,6-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
PubChem CID71905460
Molecular FormulaC20H27N7OS
Molecular Weight413.55 g/mol
Exact Mass413.20
IUPAC Name4-[[5,6-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
SMILESCc1sc2nc(CN3CCOCC3)nc(N3CCCC3c3nncn3C)c2c1C
InChIInChI=1S/C20H27N7OS/c1-13-14(2)29-20-17(13)19(22-16(23-20)11-26-7-9-28-10-8-26)27-6-4-5-15(27)18-24-21-12-25(18)3/h12,15H,4-11H2,1-3H3
InChIKeyGQXJEVCRVDUOBI-UHFFFAOYSA-N
XLogP2.61
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[[5,6-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5,6-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The IUPAC name of 4-[[5,6-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine (CID 71905460) is 4-[[5,6-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[5,6-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[5,6-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine is Cc1sc2nc(CN3CCOCC3)nc(N3CCCC3c3nncn3C)c2c1C.
What is the InChIKey of 4-[[5,6-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The InChIKey is GQXJEVCRVDUOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7OS/c1-13-14(2)29-20-17(13)19(22-16(23-20)11-26-7-9-28-10-8-26)27-6-4-5-15(27)18-24-21-12-25(18)3/h12,15H,4-11H2,1-3H3.
What are the key properties of 4-[[5,6-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine?
4-[[5,6-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine has a molecular weight of 413.55 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,6-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine is sourced from PubChem (CID 71905460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).