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

C30H37FN8OS — CID 23585083

IUPAC3-[[2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN1CCN(C2CCN(c3ccc(Nc4nc(NC5C6C=CC(C6)C5C(N)=O)c5sccc5n4)cc3F)CC2)CC1
InChIInChI=1S/C30H37FN8OS/c1-37-11-13-38(14-12-37)21-6-9-39(10-7-21)24-5-4-20(17-22(24)31)33-30-34-23-8-15-41-27(23)29(36-30)35-26-19-3-2-18(16-19)25(26)28(32)40/h2-5,8,15,17-19,21,25-26H,6-7,9-14,16H2,1H3,(H2,32,40)(H2,33,34,35,36)
InChIKeyXIRJSOHJWDDIRY-UHFFFAOYSA-N
MW576.75 g/mol
LogP3.88
Rot. Bonds7

About 3-[[2-[3-fluoro-4-[4-(4-methylpiperazin-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-methylpiperazin-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 23585083) has the molecular formula C30H37FN8OS and a molecular weight of 576.75 g/mol. Its IUPAC name is 3-[[2-[3-fluoro-4-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID23585083
Molecular FormulaC30H37FN8OS
Molecular Weight576.75 g/mol
Exact Mass576.28
IUPAC Name3-[[2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN1CCN(C2CCN(c3ccc(Nc4nc(NC5C6C=CC(C6)C5C(N)=O)c5sccc5n4)cc3F)CC2)CC1
InChIInChI=1S/C30H37FN8OS/c1-37-11-13-38(14-12-37)21-6-9-39(10-7-21)24-5-4-20(17-22(24)31)33-30-34-23-8-15-41-27(23)29(36-30)35-26-19-3-2-18(16-19)25(26)28(32)40/h2-5,8,15,17-19,21,25-26H,6-7,9-14,16H2,1H3,(H2,32,40)(H2,33,34,35,36)
InChIKeyXIRJSOHJWDDIRY-UHFFFAOYSA-N
XLogP3.88
TPSA102.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.75
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-methylpiperazin-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-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 23585083) is 3-[[2-[3-fluoro-4-[4-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CN1CCN(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-methylpiperazin-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 XIRJSOHJWDDIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN8OS/c1-37-11-13-38(14-12-37)21-6-9-39(10-7-21)24-5-4-20(17-22(24)31)33-30-34-23-8-15-41-27(23)29(36-30)35-26-19-3-2-18(16-19)25(26)28(32)40/h2-5,8,15,17-19,21,25-26H,6-7,9-14,16H2,1H3,(H2,32,40)(H2,33,34,35,36).
What are the key properties of 3-[[2-[3-fluoro-4-[4-(4-methylpiperazin-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-methylpiperazin-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 576.75 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-fluoro-4-[4-(4-methylpiperazin-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 23585083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).