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

C30H36FN7OS — CID 23585084

IUPAC3-[[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)C1C2C=CC(C2)C1Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)c(F)c2)nc2ccsc12
InChIInChI=1S/C30H36FN7OS/c31-22-17-20(6-7-24(22)38-13-8-21(9-14-38)37-11-2-1-3-12-37)33-30-34-23-10-15-40-27(23)29(36-30)35-26-19-5-4-18(16-19)25(26)28(32)39/h4-7,10,15,17-19,21,25-26H,1-3,8-9,11-14,16H2,(H2,32,39)(H2,33,34,35,36)
InChIKeySDNYHWYAKNFIIE-UHFFFAOYSA-N
MW561.73 g/mol
LogP5.12
Rot. Bonds7

About 3-[[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 23585084) has the molecular formula C30H36FN7OS and a molecular weight of 561.73 g/mol. Its IUPAC name is 3-[[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID23585084
Molecular FormulaC30H36FN7OS
Molecular Weight561.73 g/mol
Exact Mass561.27
IUPAC Name3-[[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)C1C2C=CC(C2)C1Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)c(F)c2)nc2ccsc12
InChIInChI=1S/C30H36FN7OS/c31-22-17-20(6-7-24(22)38-13-8-21(9-14-38)37-11-2-1-3-12-37)33-30-34-23-10-15-40-27(23)29(36-30)35-26-19-5-4-18(16-19)25(26)28(32)39/h4-7,10,15,17-19,21,25-26H,1-3,8-9,11-14,16H2,(H2,32,39)(H2,33,34,35,36)
InChIKeySDNYHWYAKNFIIE-UHFFFAOYSA-N
XLogP5.12
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 55.12
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-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 23585084) is 3-[[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)C1C2C=CC(C2)C1Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)c(F)c2)nc2ccsc12.
What is the InChIKey of 3-[[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is SDNYHWYAKNFIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN7OS/c31-22-17-20(6-7-24(22)38-13-8-21(9-14-38)37-11-2-1-3-12-37)33-30-34-23-10-15-40-27(23)29(36-30)35-26-19-5-4-18(16-19)25(26)28(32)39/h4-7,10,15,17-19,21,25-26H,1-3,8-9,11-14,16H2,(H2,32,39)(H2,33,34,35,36).
What are the key properties of 3-[[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-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 561.73 g/mol, XLogP of 5.12, 7 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-piperidin-1-ylpiperidin-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 23585084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).