(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

C26H30N6O2S — CID 23585180

IUPAC(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
SMILESNC(=O)[C@H]1C2C=CC(C2)[C@H]1Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nc2ccsc12
InChIInChI=1S/C26H30N6O2S/c27-24(33)21-16-3-4-17(15-16)22(21)30-25-23-20(9-14-35-23)29-26(31-25)28-18-5-7-19(8-6-18)34-13-12-32-10-1-2-11-32/h3-9,14,16-17,21-22H,1-2,10-13,15H2,(H2,27,33)(H2,28,29,30,31)/t16?,17?,21-,22+/m0/s1
InChIKeyXDQWTUXLYQBNLU-RIBBAFADSA-N
MW490.63 g/mol
LogP4.00
Rot. Bonds9

About (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

(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 (PubChem CID 23585180) has the molecular formula C26H30N6O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23585180
Molecular FormulaC26H30N6O2S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC Name(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
SMILESNC(=O)[C@H]1C2C=CC(C2)[C@H]1Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nc2ccsc12
InChIInChI=1S/C26H30N6O2S/c27-24(33)21-16-3-4-17(15-16)22(21)30-25-23-20(9-14-35-23)29-26(31-25)28-18-5-7-19(8-6-18)34-13-12-32-10-1-2-11-32/h3-9,14,16-17,21-22H,1-2,10-13,15H2,(H2,27,33)(H2,28,29,30,31)/t16?,17?,21-,22+/m0/s1
InChIKeyXDQWTUXLYQBNLU-RIBBAFADSA-N
XLogP4.00
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[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
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
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-[[6-benzyl-4-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 23585179
(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
5-bromo-4-N-(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;formamide
CID 145431239
4-(1,3-benzothiazol-7-ylamino)-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
CID 58014921
3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 66873220
(1S,2S,3R,4R)-3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381829
3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381734
3-[[5-chloro-2-[(3-prop-2-ynyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 87458013

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)[C@H]1C2C=CC(C2)[C@H]1Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nc2ccsc12.
What is the InChIKey of (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?
The InChIKey is XDQWTUXLYQBNLU-RIBBAFADSA-N. The full InChI is InChI=1S/C26H30N6O2S/c27-24(33)21-16-3-4-17(15-16)22(21)30-25-23-20(9-14-35-23)29-26(31-25)28-18-5-7-19(8-6-18)34-13-12-32-10-1-2-11-32/h3-9,14,16-17,21-22H,1-2,10-13,15H2,(H2,27,33)(H2,28,29,30,31)/t16?,17?,21-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 490.63 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23585180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).