4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C24H23N5O3S — CID 26350020

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(C)CCc2ccccn2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C24H23N5O3S/c1-15-20-22(26-12-16-6-7-18-19(11-16)32-14-31-18)27-13-28-23(20)33-21(15)24(30)29(2)10-8-17-5-3-4-9-25-17/h3-7,9,11,13H,8,10,12,14H2,1-2H3,(H,26,27,28)
InChIKeyXOKGXTCKTLNZQK-UHFFFAOYSA-N
MW461.55 g/mol
LogP4.05
Rot. Bonds7

About 4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide

4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 26350020) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID26350020
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(C)CCc2ccccn2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C24H23N5O3S/c1-15-20-22(26-12-16-6-7-18-19(11-16)32-14-31-18)27-13-28-23(20)33-21(15)24(30)29(2)10-8-17-5-3-4-9-25-17/h3-7,9,11,13H,8,10,12,14H2,1-2H3,(H,26,27,28)
InChIKeyXOKGXTCKTLNZQK-UHFFFAOYSA-N
XLogP4.05
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 118757074
4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 25290052
4-[2-(3-methoxyphenyl)ethylamino]-N,5-dimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26348147
4-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 26399930
4-[(3-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26318634
N,5-dimethyl-4-(pyridin-2-ylmethylamino)-N-(1-thiophen-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45227243
ethyl 5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 3507448
N-butyl-4-[(2-methoxyphenyl)methylamino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 42472593
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109047453
4-(ethylamino)-N-(2-methoxyethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 42319443
N-(2-hydroxybutyl)-5-methyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45185176
N-butyl-N,5-dimethyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42370274

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 26350020) is 4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)N(C)CCc2ccccn2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is XOKGXTCKTLNZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-15-20-22(26-12-16-6-7-18-19(11-16)32-14-31-18)27-13-28-23(20)33-21(15)24(30)29(2)10-8-17-5-3-4-9-25-17/h3-7,9,11,13H,8,10,12,14H2,1-2H3,(H,26,27,28).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 461.55 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 26350020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).