(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

C24H26N6OS — CID 71184833

IUPAC(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
SMILESNC(=O)[C@H]1C2C=CC(C2)[C@H]1Nc1nc(Nc2ccc(N3CCCC3)cc2)nc2ccsc12
InChIInChI=1S/C24H26N6OS/c25-22(31)19-14-3-4-15(13-14)20(19)28-23-21-18(9-12-32-21)27-24(29-23)26-16-5-7-17(8-6-16)30-10-1-2-11-30/h3-9,12,14-15,19-20H,1-2,10-11,13H2,(H2,25,31)(H2,26,27,28,29)/t14?,15?,19-,20+/m0/s1
InChIKeyGYURWNKDFFXENV-ZRLQOBAPSA-N
MW446.58 g/mol
LogP4.12
Rot. Bonds6

About (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

(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 (PubChem CID 71184833) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71184833
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name(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
SMILESNC(=O)[C@H]1C2C=CC(C2)[C@H]1Nc1nc(Nc2ccc(N3CCCC3)cc2)nc2ccsc12
InChIInChI=1S/C24H26N6OS/c25-22(31)19-14-3-4-15(13-14)20(19)28-23-21-18(9-12-32-21)27-24(29-23)26-16-5-7-17(8-6-16)30-10-1-2-11-30/h3-9,12,14-15,19-20H,1-2,10-11,13H2,(H2,25,31)(H2,26,27,28,29)/t14?,15?,19-,20+/m0/s1
InChIKeyGYURWNKDFFXENV-ZRLQOBAPSA-N
XLogP4.12
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
(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
(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-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-[[7-methyl-2-(4-sulfamoylanilino)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 56602545
4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 156905925
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-[[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
1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 139305705
(1R,2R,3S,4S)-3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 67264670
(1R,2R,3R,5R)-2-[[2-[4-(4-cyclohexylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide
CID 69477168
4-N-[(3Z)-4-diethylphosphanylhexa-1,3,5-trien-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 142284863

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)[C@H]1C2C=CC(C2)[C@H]1Nc1nc(Nc2ccc(N3CCCC3)cc2)nc2ccsc12.
What is the InChIKey of (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?
The InChIKey is GYURWNKDFFXENV-ZRLQOBAPSA-N. The full InChI is InChI=1S/C24H26N6OS/c25-22(31)19-14-3-4-15(13-14)20(19)28-23-21-18(9-12-32-21)27-24(29-23)26-16-5-7-17(8-6-16)30-10-1-2-11-30/h3-9,12,14-15,19-20H,1-2,10-11,13H2,(H2,25,31)(H2,26,27,28,29)/t14?,15?,19-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.58 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71184833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).