4-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C19H18N4O3S — CID 26399930

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC2CC2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C19H18N4O3S/c1-10-15-17(20-7-11-2-5-13-14(6-11)26-9-25-13)21-8-22-19(15)27-16(10)18(24)23-12-3-4-12/h2,5-6,8,12H,3-4,7,9H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyHRTOCUCEIHNASE-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.23
Rot. Bonds5

About 4-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

4-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 26399930) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID26399930
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC2CC2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C19H18N4O3S/c1-10-15-17(20-7-11-2-5-13-14(6-11)26-9-25-13)21-8-22-19(15)27-16(10)18(24)23-12-3-4-12/h2,5-6,8,12H,3-4,7,9H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyHRTOCUCEIHNASE-UHFFFAOYSA-N
XLogP3.23
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 25290052
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,5-dimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26350020
N-cycloheptyl-4-(furan-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 26283046
5-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropylpyridine-2-carboxamide
CID 109179867
N-cyclopropyl-5-methyl-4-(3-morpholin-4-ylpropylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 29088094
2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010040
5-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopentylpyrazine-2-carboxamide
CID 109273911
ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 134032211
N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 33394339
N-[(4S)-2,2-dimethyloxan-4-yl]-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 42398959
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 26399930) is 4-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NC2CC2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is HRTOCUCEIHNASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-10-15-17(20-7-11-2-5-13-14(6-11)26-9-25-13)21-8-22-19(15)27-16(10)18(24)23-12-3-4-12/h2,5-6,8,12H,3-4,7,9H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
4-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 382.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 26399930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).