2-[4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-4-carbonitrile

C27H29FN8O — CID 176685040

IUPAC2-[4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-4-carbonitrile
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)c(F)cn2)[C@@H](C)CN1C(=O)C1(C#N)CCC1
InChIInChI=1S/C27H29FN8O/c1-17-13-35(25(37)26(14-30)5-3-6-26)18(2)12-34(17)23-22-24(33-16-32-23)36(15-27(22)7-4-8-27)21-9-19(10-29)20(28)11-31-21/h9,11,16-18H,3-8,12-13,15H2,1-2H3/t17-,18+/m0/s1
InChIKeyCUSKETCYLMZGRT-ZWKOTPCHSA-N
MW500.58 g/mol
LogP3.58
Rot. Bonds3

About 2-[4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-4-carbonitrile

2-[4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-4-carbonitrile (PubChem CID 176685040) has the molecular formula C27H29FN8O and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-[4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-4-carbonitrile
PubChem CID176685040
Molecular FormulaC27H29FN8O
Molecular Weight500.58 g/mol
Exact Mass500.24
IUPAC Name2-[4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-4-carbonitrile
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)c(F)cn2)[C@@H](C)CN1C(=O)C1(C#N)CCC1
InChIInChI=1S/C27H29FN8O/c1-17-13-35(25(37)26(14-30)5-3-6-26)18(2)12-34(17)23-22-24(33-16-32-23)36(15-27(22)7-4-8-27)21-9-19(10-29)20(28)11-31-21/h9,11,16-18H,3-8,12-13,15H2,1-2H3/t17-,18+/m0/s1
InChIKeyCUSKETCYLMZGRT-ZWKOTPCHSA-N
XLogP3.58
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-4-carbonitrile with MolForge

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Related Compounds

4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]-7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile
CID 176685112
6-[4-[(2S,5R)-4-(2-cyclopropyl-2,2-difluoroacetyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile
CID 176685215
1-[(2R,5S)-4-[7-(1-acetylpyrrolidin-3-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile
CID 176685259
2-[4-[(2S,5R)-2,5-dimethyl-4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 176685280
2-[4-[(2S,5R)-4-[1-(azetidin-1-yl)cyclobutanecarbonyl]-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 176685171
2-[4-[(5S)-4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 176685038
4-[4-[(2S,5R)-4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-2-carbonitrile
CID 176685063
2-[4-[(2R,5S)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 176685177
2-[4-[(2S,5R)-2,5-dimethyl-4-[4-(trifluoromethyl)oxolane-2-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 178052537
4-chloro-6-[4-[(2S,5R)-4-[(2R)-2-fluoro-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile
CID 178052760
[(2R,5S)-2,5-dimethyl-4-[7-(4-prop-1-en-2-yl-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(3-fluoro-2-pyridinyl)methanone
CID 178052652
2-[4-[(2S,5R)-2,5-dimethyl-4-(4-methylmorpholine-3-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 178052923

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-4-carbonitrile (CID 176685040) is 2-[4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-4-carbonitrile is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)c(F)cn2)[C@@H](C)CN1C(=O)C1(C#N)CCC1.
What is the InChIKey of 2-[4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-4-carbonitrile?
The InChIKey is CUSKETCYLMZGRT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H29FN8O/c1-17-13-35(25(37)26(14-30)5-3-6-26)18(2)12-34(17)23-22-24(33-16-32-23)36(15-27(22)7-4-8-27)21-9-19(10-29)20(28)11-31-21/h9,11,16-18H,3-8,12-13,15H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of 2-[4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-4-carbonitrile?
2-[4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-4-carbonitrile has a molecular weight of 500.58 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-4-carbonitrile is sourced from PubChem (CID 176685040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).