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

C26H28F2N8O — CID 176685128

IUPAC4-[4-[(2S,5R)-4-(2-cyano-3-fluoro-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-2-carbonitrile
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ncc2F)[C@@H](C)CN1C(=O)C(C)(C#N)CF
InChIInChI=1S/C26H28F2N8O/c1-16-11-35(24(37)25(3,12-27)13-30)17(2)10-34(16)22-21-23(33-15-32-22)36(14-26(21)5-4-6-26)20-7-18(8-29)31-9-19(20)28/h7,9,15-17H,4-6,10-12,14H2,1-3H3/t16-,17+,25?/m0/s1
InChIKeyJVYJVJKJWAYERK-WAPIFTKLSA-N
MW506.56 g/mol
LogP3.38
Rot. Bonds4

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

4-[4-[(2S,5R)-4-(2-cyano-3-fluoro-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-2-carbonitrile (PubChem CID 176685128) has the molecular formula C26H28F2N8O and a molecular weight of 506.56 g/mol. Its IUPAC name is 4-[4-[(2S,5R)-4-(2-cyano-3-fluoro-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-[(2S,5R)-4-(2-cyano-3-fluoro-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-2-carbonitrile
PubChem CID176685128
Molecular FormulaC26H28F2N8O
Molecular Weight506.56 g/mol
Exact Mass506.24
IUPAC Name4-[4-[(2S,5R)-4-(2-cyano-3-fluoro-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-2-carbonitrile
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ncc2F)[C@@H](C)CN1C(=O)C(C)(C#N)CF
InChIInChI=1S/C26H28F2N8O/c1-16-11-35(24(37)25(3,12-27)13-30)17(2)10-34(16)22-21-23(33-15-32-22)36(14-26(21)5-4-6-26)20-7-18(8-29)31-9-19(20)28/h7,9,15-17H,4-6,10-12,14H2,1-3H3/t16-,17+,25?/m0/s1
InChIKeyJVYJVJKJWAYERK-WAPIFTKLSA-N
XLogP3.38
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

US10934294, Example 88
CID 156600377
US11028092, Example 88
CID 162370174
(S)-1-ethyl-3-(1-(4-(4-fluorophenyl)pyrimidin-2-yl)piperidin-3-yl)-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 54580242
US9433622, Dmx-62
CID 78320039
US9433622, Dmx-8
CID 78323183
US9433622, Dmx-18
CID 78323834
3-Oxo-3-{4-[2-pyrrolidin-1-yl-6-(4-trifluoromethyl-pyridin-2-ylamino)-pyrimidin-4-yl]-piperidin-1-yl}-propionitrile
CID 86342447
US9433622, Dmx-56
CID 90369760
1-{4-[2-((R)-2-Methyl-pyrrolidin-1-yl)-6-(4-trifluoromethyl-pyridin-2-ylamino)-pyrimidin-4-yl]-piperidin-1-yl}-ethanone
CID 117685219
3-{4-[2-(2-Methyl-pyrrolidin-1-yl)-6-(4-trifluoromethyl-pyridin-2-ylamino)-pyrimidin-4-3yl]-piperidin-1-yl}-3-oxo-propionitrile
CID 117685220
1-Acetyl-4-(2-(3,3-difluoropyrrolidin-1-yl)-6-(4-(trifluoromethyl)pyridin-2-ylamino)pyrimidin-4-yl)piperidine-4-carbonitrile
CID 117685326
US10934294, Example 87
CID 156600376

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S,5R)-4-(2-cyano-3-fluoro-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-2-carbonitrile?
The IUPAC name of 4-[4-[(2S,5R)-4-(2-cyano-3-fluoro-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-2-carbonitrile (CID 176685128) is 4-[4-[(2S,5R)-4-(2-cyano-3-fluoro-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-2-carbonitrile.
What is the SMILES notation for 4-[4-[(2S,5R)-4-(2-cyano-3-fluoro-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-2-carbonitrile?
The canonical SMILES for 4-[4-[(2S,5R)-4-(2-cyano-3-fluoro-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-2-carbonitrile is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ncc2F)[C@@H](C)CN1C(=O)C(C)(C#N)CF.
What is the InChIKey of 4-[4-[(2S,5R)-4-(2-cyano-3-fluoro-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-2-carbonitrile?
The InChIKey is JVYJVJKJWAYERK-WAPIFTKLSA-N. The full InChI is InChI=1S/C26H28F2N8O/c1-16-11-35(24(37)25(3,12-27)13-30)17(2)10-34(16)22-21-23(33-15-32-22)36(14-26(21)5-4-6-26)20-7-18(8-29)31-9-19(20)28/h7,9,15-17H,4-6,10-12,14H2,1-3H3/t16-,17+,25?/m0/s1.
What are the key properties of 4-[4-[(2S,5R)-4-(2-cyano-3-fluoro-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-2-carbonitrile?
4-[4-[(2S,5R)-4-(2-cyano-3-fluoro-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-2-carbonitrile has a molecular weight of 506.56 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S,5R)-4-(2-cyano-3-fluoro-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-2-carbonitrile is sourced from PubChem (CID 176685128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).