5-amino-N-tert-butyl-4-(3-methoxyphenyl)-N-methyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide

C20H24N4O2S2 — CID 11654606

IUPAC5-amino-N-tert-butyl-4-(3-methoxyphenyl)-N-methyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cccc(-c2nc(SC)nc3sc(C(=O)N(C)C(C)(C)C)c(N)c23)c1
InChIInChI=1S/C20H24N4O2S2/c1-20(2,3)24(4)18(25)16-14(21)13-15(11-8-7-9-12(10-11)26-5)22-19(27-6)23-17(13)28-16/h7-10H,21H2,1-6H3
InChIKeyDMRRHPRFHJRTBN-UHFFFAOYSA-N
MW416.57 g/mol
LogP4.54
Rot. Bonds4

About 5-amino-N-tert-butyl-4-(3-methoxyphenyl)-N-methyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide

5-amino-N-tert-butyl-4-(3-methoxyphenyl)-N-methyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 11654606) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 5-amino-N-tert-butyl-4-(3-methoxyphenyl)-N-methyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-tert-butyl-4-(3-methoxyphenyl)-N-methyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID11654606
Molecular FormulaC20H24N4O2S2
Molecular Weight416.57 g/mol
Exact Mass416.13
IUPAC Name5-amino-N-tert-butyl-4-(3-methoxyphenyl)-N-methyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cccc(-c2nc(SC)nc3sc(C(=O)N(C)C(C)(C)C)c(N)c23)c1
InChIInChI=1S/C20H24N4O2S2/c1-20(2,3)24(4)18(25)16-14(21)13-15(11-8-7-9-12(10-11)26-5)22-19(27-6)23-17(13)28-16/h7-10H,21H2,1-6H3
InChIKeyDMRRHPRFHJRTBN-UHFFFAOYSA-N
XLogP4.54
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Org-41841
CID 9887381
PMID23084894C9n
CID 16725048
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CID 3324427
N-tert-butyl-5-amino-4-(2,3-dimethoxyphenyl)-2-(methylthio)thieno[2,3-d]pyrimidine-6-carboxamide
CID 11539288
13-[Cyclopropyl(methyl)amino]-5-(4-methoxyphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16730193
13-Amino-5-(4-methoxyphenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 46886136
5-(4-Methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54582942
5-(3-Fluoro-4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54584889
5-Amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(5-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide
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5-Amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
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5-Amino-2-(cyclopropylamino)-4-(3-hydroxyphenyl)thiopheno[2,3-d]pyrimidine-6-carboxamide
CID 57392635
5-Amino-2-(cyclopropylamino)-4-(3-methoxyphenyl)thiopheno[2,3-d]pyrimidine-6-carboxamide
CID 57397920

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-tert-butyl-4-(3-methoxyphenyl)-N-methyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-N-tert-butyl-4-(3-methoxyphenyl)-N-methyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide (CID 11654606) is 5-amino-N-tert-butyl-4-(3-methoxyphenyl)-N-methyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-N-tert-butyl-4-(3-methoxyphenyl)-N-methyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-N-tert-butyl-4-(3-methoxyphenyl)-N-methyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide is COc1cccc(-c2nc(SC)nc3sc(C(=O)N(C)C(C)(C)C)c(N)c23)c1.
What is the InChIKey of 5-amino-N-tert-butyl-4-(3-methoxyphenyl)-N-methyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is DMRRHPRFHJRTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-20(2,3)24(4)18(25)16-14(21)13-15(11-8-7-9-12(10-11)26-5)22-19(27-6)23-17(13)28-16/h7-10H,21H2,1-6H3.
What are the key properties of 5-amino-N-tert-butyl-4-(3-methoxyphenyl)-N-methyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-N-tert-butyl-4-(3-methoxyphenyl)-N-methyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 416.57 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-tert-butyl-4-(3-methoxyphenyl)-N-methyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 11654606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).