5-(2-aminopyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

C26H25N7O2S — CID 134277796

IUPAC5-(2-aminopyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccnc(N)n5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C26H25N7O2S/c1-2-22(34)32-12-10-26(15-32)13-16(14-26)33-19-6-4-3-5-17(19)30-25(33)31-23(35)21-8-7-20(36-21)18-9-11-28-24(27)29-18/h2-9,11,16H,1,10,12-15H2,(H2,27,28,29)(H,30,31,35)
InChIKeyXGOJEPJETCHLMD-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.13
Rot. Bonds5

About 5-(2-aminopyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

5-(2-aminopyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277796) has the molecular formula C26H25N7O2S and a molecular weight of 499.60 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID134277796
Molecular FormulaC26H25N7O2S
Molecular Weight499.60 g/mol
Exact Mass499.18
IUPAC Name5-(2-aminopyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccnc(N)n5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C26H25N7O2S/c1-2-22(34)32-12-10-26(15-32)13-16(14-26)33-19-6-4-3-5-17(19)30-25(33)31-23(35)21-8-7-20(36-21)18-9-11-28-24(27)29-18/h2-9,11,16H,1,10,12-15H2,(H2,27,28,29)(H,30,31,35)
InChIKeyXGOJEPJETCHLMD-UHFFFAOYSA-N
XLogP4.13
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277796) is 5-(2-aminopyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccnc(N)n5)s4)nc4ccccc43)C2)C1.
What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is XGOJEPJETCHLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2S/c1-2-22(34)32-12-10-26(15-32)13-16(14-26)33-19-6-4-3-5-17(19)30-25(33)31-23(35)21-8-7-20(36-21)18-9-11-28-24(27)29-18/h2-9,11,16H,1,10,12-15H2,(H2,27,28,29)(H,30,31,35).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-(2-aminopyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 499.60 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 134277796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).