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

C31H38FN7OS — CID 23585085

IUPAC3-[[2-[3-fluoro-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCC1CCN(C2CCN(c3ccc(Nc4nc(NC5C6C=CC(C6)C5C(N)=O)c5sccc5n4)cc3F)CC2)CC1
InChIInChI=1S/C31H38FN7OS/c1-18-6-11-38(12-7-18)22-8-13-39(14-9-22)25-5-4-21(17-23(25)32)34-31-35-24-10-15-41-28(24)30(37-31)36-27-20-3-2-19(16-20)26(27)29(33)40/h2-5,10,15,17-20,22,26-27H,6-9,11-14,16H2,1H3,(H2,33,40)(H2,34,35,36,37)
InChIKeyRZQXHMVWFLIGQL-UHFFFAOYSA-N
MW575.76 g/mol
LogP5.36
Rot. Bonds7

About 3-[[2-[3-fluoro-4-[4-(4-methylpiperidin-1-yl)piperidin-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-(4-methylpiperidin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 23585085) has the molecular formula C31H38FN7OS and a molecular weight of 575.76 g/mol. Its IUPAC name is 3-[[2-[3-fluoro-4-[4-(4-methylpiperidin-1-yl)piperidin-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-(4-methylpiperidin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID23585085
Molecular FormulaC31H38FN7OS
Molecular Weight575.76 g/mol
Exact Mass575.28
IUPAC Name3-[[2-[3-fluoro-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCC1CCN(C2CCN(c3ccc(Nc4nc(NC5C6C=CC(C6)C5C(N)=O)c5sccc5n4)cc3F)CC2)CC1
InChIInChI=1S/C31H38FN7OS/c1-18-6-11-38(12-7-18)22-8-13-39(14-9-22)25-5-4-21(17-23(25)32)34-31-35-24-10-15-41-28(24)30(37-31)36-27-20-3-2-19(16-20)26(27)29(33)40/h2-5,10,15,17-20,22,26-27H,6-9,11-14,16H2,1H3,(H2,33,40)(H2,34,35,36,37)
InChIKeyRZQXHMVWFLIGQL-UHFFFAOYSA-N
XLogP5.36
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.76
LogP ≤ 55.36
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-fluoro-4-[4-(4-methylpiperidin-1-yl)piperidin-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-(4-methylpiperidin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 23585085) is 3-[[2-[3-fluoro-4-[4-(4-methylpiperidin-1-yl)piperidin-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-(4-methylpiperidin-1-yl)piperidin-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-(4-methylpiperidin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CC1CCN(C2CCN(c3ccc(Nc4nc(NC5C6C=CC(C6)C5C(N)=O)c5sccc5n4)cc3F)CC2)CC1.
What is the InChIKey of 3-[[2-[3-fluoro-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is RZQXHMVWFLIGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN7OS/c1-18-6-11-38(12-7-18)22-8-13-39(14-9-22)25-5-4-21(17-23(25)32)34-31-35-24-10-15-41-28(24)30(37-31)36-27-20-3-2-19(16-20)26(27)29(33)40/h2-5,10,15,17-20,22,26-27H,6-9,11-14,16H2,1H3,(H2,33,40)(H2,34,35,36,37).
What are the key properties of 3-[[2-[3-fluoro-4-[4-(4-methylpiperidin-1-yl)piperidin-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-(4-methylpiperidin-1-yl)piperidin-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 575.76 g/mol, XLogP of 5.36, 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-(4-methylpiperidin-1-yl)piperidin-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 23585085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).