6-[[6-(3-but-3-en-1-ynylazetidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

C27H24F2N6O3S — CID 135259226

IUPAC6-[[6-(3-but-3-en-1-ynylazetidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
SMILESC=CC#CC1CN(C(=O)c2cc3c(Nc4cc(C)c5n(c4=O)C4(CCC(F)(F)CC4)NC5=O)ncnc3s2)C1
InChIInChI=1S/C27H24F2N6O3S/c1-3-4-5-16-12-34(13-16)25(38)19-11-17-21(30-14-31-23(17)39-19)32-18-10-15(2)20-22(36)33-27(35(20)24(18)37)8-6-26(28,29)7-9-27/h3,10-11,14,16H,1,6-9,12-13H2,2H3,(H,33,36)(H,30,31,32)
InChIKeyKDCHBAJMHGGPSE-UHFFFAOYSA-N
MW550.59 g/mol
LogP3.77
Rot. Bonds3

About 6-[[6-(3-but-3-en-1-ynylazetidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

6-[[6-(3-but-3-en-1-ynylazetidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (PubChem CID 135259226) has the molecular formula C27H24F2N6O3S and a molecular weight of 550.59 g/mol. Its IUPAC name is 6-[[6-(3-but-3-en-1-ynylazetidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.

Molecular Properties

Compound Name6-[[6-(3-but-3-en-1-ynylazetidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
PubChem CID135259226
Molecular FormulaC27H24F2N6O3S
Molecular Weight550.59 g/mol
Exact Mass550.16
IUPAC Name6-[[6-(3-but-3-en-1-ynylazetidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
SMILESC=CC#CC1CN(C(=O)c2cc3c(Nc4cc(C)c5n(c4=O)C4(CCC(F)(F)CC4)NC5=O)ncnc3s2)C1
InChIInChI=1S/C27H24F2N6O3S/c1-3-4-5-16-12-34(13-16)25(38)19-11-17-21(30-14-31-23(17)39-19)32-18-10-15(2)20-22(36)33-27(35(20)24(18)37)8-6-26(28,29)7-9-27/h3,10-11,14,16H,1,6-9,12-13H2,2H3,(H,33,36)(H,30,31,32)
InChIKeyKDCHBAJMHGGPSE-UHFFFAOYSA-N
XLogP3.77
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[[6-(3-but-3-en-1-ynylazetidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(3-but-3-en-1-ynylazetidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The IUPAC name of 6-[[6-(3-but-3-en-1-ynylazetidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (CID 135259226) is 6-[[6-(3-but-3-en-1-ynylazetidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.
What is the SMILES notation for 6-[[6-(3-but-3-en-1-ynylazetidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The canonical SMILES for 6-[[6-(3-but-3-en-1-ynylazetidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is C=CC#CC1CN(C(=O)c2cc3c(Nc4cc(C)c5n(c4=O)C4(CCC(F)(F)CC4)NC5=O)ncnc3s2)C1.
What is the InChIKey of 6-[[6-(3-but-3-en-1-ynylazetidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The InChIKey is KDCHBAJMHGGPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O3S/c1-3-4-5-16-12-34(13-16)25(38)19-11-17-21(30-14-31-23(17)39-19)32-18-10-15(2)20-22(36)33-27(35(20)24(18)37)8-6-26(28,29)7-9-27/h3,10-11,14,16H,1,6-9,12-13H2,2H3,(H,33,36)(H,30,31,32).
What are the key properties of 6-[[6-(3-but-3-en-1-ynylazetidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
6-[[6-(3-but-3-en-1-ynylazetidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione has a molecular weight of 550.59 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(3-but-3-en-1-ynylazetidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is sourced from PubChem (CID 135259226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).