3-[[7-methyl-2-(4-sulfamoylanilino)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C21H22N6O3S2 — CID 56602545

IUPAC3-[[7-methyl-2-(4-sulfamoylanilino)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1csc2c(NC3C4C=CC(C4)C3C(N)=O)nc(Nc3ccc(S(N)(=O)=O)cc3)nc12
InChIInChI=1S/C21H22N6O3S2/c1-10-9-31-18-16(10)26-21(24-13-4-6-14(7-5-13)32(23,29)30)27-20(18)25-17-12-3-2-11(8-12)15(17)19(22)28/h2-7,9,11-12,15,17H,8H2,1H3,(H2,22,28)(H2,23,29,30)(H2,24,25,26,27)
InChIKeyWLTKESGGWDMVAE-UHFFFAOYSA-N
MW470.58 g/mol
LogP2.48
Rot. Bonds6

About 3-[[7-methyl-2-(4-sulfamoylanilino)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[7-methyl-2-(4-sulfamoylanilino)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 56602545) has the molecular formula C21H22N6O3S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 3-[[7-methyl-2-(4-sulfamoylanilino)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name3-[[7-methyl-2-(4-sulfamoylanilino)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID56602545
Molecular FormulaC21H22N6O3S2
Molecular Weight470.58 g/mol
Exact Mass470.12
IUPAC Name3-[[7-methyl-2-(4-sulfamoylanilino)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1csc2c(NC3C4C=CC(C4)C3C(N)=O)nc(Nc3ccc(S(N)(=O)=O)cc3)nc12
InChIInChI=1S/C21H22N6O3S2/c1-10-9-31-18-16(10)26-21(24-13-4-6-14(7-5-13)32(23,29)30)27-20(18)25-17-12-3-2-11(8-12)15(17)19(22)28/h2-7,9,11-12,15,17H,8H2,1H3,(H2,22,28)(H2,23,29,30)(H2,24,25,26,27)
InChIKeyWLTKESGGWDMVAE-UHFFFAOYSA-N
XLogP2.48
TPSA153.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-[[2-(4-pyrrolidin-1-ylanilino)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71184833
3-[[7-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 58054954
3-[[2-(3-sulfamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59240693
(2S,3R)-3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 23585180
3-[[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 24963077
3-[[2-[3-fluoro-4-[(1-methylpyrrolidin-2-yl)methoxy]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 66662800
(1R,2R,3S,4S)-3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68778354
(2S,3R)-3-[[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N-hydrazinylidenebicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 118563463
3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 123416299
3-[[5-fluoro-2-[3-methyl-4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381814
3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 24963114
(1S,2S,3R,4R)-3-[[5-fluoro-2-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381764

Frequently Asked Questions

What is the IUPAC name of 3-[[7-methyl-2-(4-sulfamoylanilino)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 3-[[7-methyl-2-(4-sulfamoylanilino)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 56602545) is 3-[[7-methyl-2-(4-sulfamoylanilino)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 3-[[7-methyl-2-(4-sulfamoylanilino)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 3-[[7-methyl-2-(4-sulfamoylanilino)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is Cc1csc2c(NC3C4C=CC(C4)C3C(N)=O)nc(Nc3ccc(S(N)(=O)=O)cc3)nc12.
What is the InChIKey of 3-[[7-methyl-2-(4-sulfamoylanilino)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is WLTKESGGWDMVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S2/c1-10-9-31-18-16(10)26-21(24-13-4-6-14(7-5-13)32(23,29)30)27-20(18)25-17-12-3-2-11(8-12)15(17)19(22)28/h2-7,9,11-12,15,17H,8H2,1H3,(H2,22,28)(H2,23,29,30)(H2,24,25,26,27).
What are the key properties of 3-[[7-methyl-2-(4-sulfamoylanilino)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
3-[[7-methyl-2-(4-sulfamoylanilino)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 2.48, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-methyl-2-(4-sulfamoylanilino)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 56602545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).