4-(2,3-dihydroindol-1-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine

C21H24N4S — CID 4848255

IUPAC4-(2,3-dihydroindol-1-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
SMILESCc1sc2nc(CN3CCCC3)nc(N3CCc4ccccc43)c2c1C
InChIInChI=1S/C21H24N4S/c1-14-15(2)26-21-19(14)20(22-18(23-21)13-24-10-5-6-11-24)25-12-9-16-7-3-4-8-17(16)25/h3-4,7-8H,5-6,9-13H2,1-2H3
InChIKeyXYVXJGJYFQODSB-UHFFFAOYSA-N
MW364.52 g/mol
LogP4.60
Rot. Bonds3

About 4-(2,3-dihydroindol-1-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine

4-(2,3-dihydroindol-1-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine (PubChem CID 4848255) has the molecular formula C21H24N4S and a molecular weight of 364.52 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(2,3-dihydroindol-1-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
PubChem CID4848255
Molecular FormulaC21H24N4S
Molecular Weight364.52 g/mol
Exact Mass364.17
IUPAC Name4-(2,3-dihydroindol-1-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
SMILESCc1sc2nc(CN3CCCC3)nc(N3CCc4ccccc43)c2c1C
InChIInChI=1S/C21H24N4S/c1-14-15(2)26-21-19(14)20(22-18(23-21)13-24-10-5-6-11-24)25-12-9-16-7-3-4-8-17(16)25/h3-4,7-8H,5-6,9-13H2,1-2H3
InChIKeyXYVXJGJYFQODSB-UHFFFAOYSA-N
XLogP4.60
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(2,3-dihydroindol-1-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine (CID 4848255) is 4-(2,3-dihydroindol-1-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(2,3-dihydroindol-1-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(2,3-dihydroindol-1-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine is Cc1sc2nc(CN3CCCC3)nc(N3CCc4ccccc43)c2c1C.
What is the InChIKey of 4-(2,3-dihydroindol-1-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine?
The InChIKey is XYVXJGJYFQODSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S/c1-14-15(2)26-21-19(14)20(22-18(23-21)13-24-10-5-6-11-24)25-12-9-16-7-3-4-8-17(16)25/h3-4,7-8H,5-6,9-13H2,1-2H3.
What are the key properties of 4-(2,3-dihydroindol-1-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine?
4-(2,3-dihydroindol-1-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine has a molecular weight of 364.52 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroindol-1-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 4848255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).