3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C25H28FN7OS — CID 23585277

IUPAC3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN1CCN(c2ccc(Nc3nc(NC4C5C=CC(C5)C4C(N)=O)c4sccc4n3)cc2F)CC1
InChIInChI=1S/C25H28FN7OS/c1-32-7-9-33(10-8-32)19-5-4-16(13-17(19)26)28-25-29-18-6-11-35-22(18)24(31-25)30-21-15-3-2-14(12-15)20(21)23(27)34/h2-6,11,13-15,20-21H,7-10,12H2,1H3,(H2,27,34)(H2,28,29,30,31)
InChIKeyGUWALYAUZIAZTN-UHFFFAOYSA-N
MW493.61 g/mol
LogP3.41
Rot. Bonds6

About 3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 23585277) has the molecular formula C25H28FN7OS and a molecular weight of 493.61 g/mol. Its IUPAC name is 3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID23585277
Molecular FormulaC25H28FN7OS
Molecular Weight493.61 g/mol
Exact Mass493.21
IUPAC Name3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN1CCN(c2ccc(Nc3nc(NC4C5C=CC(C5)C4C(N)=O)c4sccc4n3)cc2F)CC1
InChIInChI=1S/C25H28FN7OS/c1-32-7-9-33(10-8-32)19-5-4-16(13-17(19)26)28-25-29-18-6-11-35-22(18)24(31-25)30-21-15-3-2-14(12-15)20(21)23(27)34/h2-6,11,13-15,20-21H,7-10,12H2,1H3,(H2,27,34)(H2,28,29,30,31)
InChIKeyGUWALYAUZIAZTN-UHFFFAOYSA-N
XLogP3.41
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 23585277) is 3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CN1CCN(c2ccc(Nc3nc(NC4C5C=CC(C5)C4C(N)=O)c4sccc4n3)cc2F)CC1.
What is the InChIKey of 3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is GUWALYAUZIAZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7OS/c1-32-7-9-33(10-8-32)19-5-4-16(13-17(19)26)28-25-29-18-6-11-35-22(18)24(31-25)30-21-15-3-2-14(12-15)20(21)23(27)34/h2-6,11,13-15,20-21H,7-10,12H2,1H3,(H2,27,34)(H2,28,29,30,31).
What are the key properties of 3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 23585277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).