4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine

C24H30N4O2S — CID 2427877

IUPAC4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
SMILESCOc1cc2c(cc1OC)CN(c1nc(CN3CCCC3)nc3sc(C)c(C)c13)CC2
InChIInChI=1S/C24H30N4O2S/c1-15-16(2)31-24-22(15)23(25-21(26-24)14-27-8-5-6-9-27)28-10-7-17-11-19(29-3)20(30-4)12-18(17)13-28/h11-12H,5-10,13-14H2,1-4H3
InChIKeyVCERLNGTLWEWPR-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.48
Rot. Bonds5

About 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine (PubChem CID 2427877) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
PubChem CID2427877
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
SMILESCOc1cc2c(cc1OC)CN(c1nc(CN3CCCC3)nc3sc(C)c(C)c13)CC2
InChIInChI=1S/C24H30N4O2S/c1-15-16(2)31-24-22(15)23(25-21(26-24)14-27-8-5-6-9-27)28-10-7-17-11-19(29-3)20(30-4)12-18(17)13-28/h11-12H,5-10,13-14H2,1-4H3
InChIKeyVCERLNGTLWEWPR-UHFFFAOYSA-N
XLogP4.48
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine (CID 2427877) is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine is COc1cc2c(cc1OC)CN(c1nc(CN3CCCC3)nc3sc(C)c(C)c13)CC2.
What is the InChIKey of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine?
The InChIKey is VCERLNGTLWEWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-15-16(2)31-24-22(15)23(25-21(26-24)14-27-8-5-6-9-27)28-10-7-17-11-19(29-3)20(30-4)12-18(17)13-28/h11-12H,5-10,13-14H2,1-4H3.
What are the key properties of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine?
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine has a molecular weight of 438.60 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2427877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).