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-fluoropyrimidine-2-carbonitrile

C25H26F3N9O — CID 176685196

IUPAC4-[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-fluoropyrimidine-2-carbonitrile
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2nc(C#N)ncc2F)[C@@H](C)CN1C(=O)C(C#N)(CF)CF
InChIInChI=1S/C25H26F3N9O/c1-15-9-36(23(38)25(10-26,11-27)12-30)16(2)8-35(15)21-19-22(33-14-32-21)37(13-24(19)4-3-5-24)20-17(28)7-31-18(6-29)34-20/h7,14-16H,3-5,8-11,13H2,1-2H3/t15-,16+/m0/s1
InChIKeyMHDVIWYHFAAVCA-JKSUJKDBSA-N
MW525.54 g/mol
LogP2.73
Rot. Bonds5

About 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-fluoropyrimidine-2-carbonitrile

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-fluoropyrimidine-2-carbonitrile (PubChem CID 176685196) has the molecular formula C25H26F3N9O and a molecular weight of 525.54 g/mol. Its IUPAC name is 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-fluoropyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[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-fluoropyrimidine-2-carbonitrile
PubChem CID176685196
Molecular FormulaC25H26F3N9O
Molecular Weight525.54 g/mol
Exact Mass525.22
IUPAC Name4-[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-fluoropyrimidine-2-carbonitrile
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2nc(C#N)ncc2F)[C@@H](C)CN1C(=O)C(C#N)(CF)CF
InChIInChI=1S/C25H26F3N9O/c1-15-9-36(23(38)25(10-26,11-27)12-30)16(2)8-35(15)21-19-22(33-14-32-21)37(13-24(19)4-3-5-24)20-17(28)7-31-18(6-29)34-20/h7,14-16H,3-5,8-11,13H2,1-2H3/t15-,16+/m0/s1
InChIKeyMHDVIWYHFAAVCA-JKSUJKDBSA-N
XLogP2.73
TPSA125.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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-fluoropyrimidine-2-carbonitrile with MolForge

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Related Compounds

3-[4-[7-[(1E,3E)-1,4-diamino-3-cyanobuta-1,3-dienyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazin-1-yl]-2-(fluoromethyl)-2-methyl-3-oxopropanenitrile
CID 176685075
(2Z)-2,5-diamino-4-[4-[(3R)-4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]hexa-2,4-dienenitrile
CID 176685156
4-[(4-Butanoylpiperazin-1-yl)methyl]-5-(2,2-dimethylpropyl)-5,7,9-triazatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-8-carbonitrile
CID 142217374
2-[4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile
CID 176685220

Frequently Asked Questions

What is the IUPAC name of 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-fluoropyrimidine-2-carbonitrile?
The IUPAC name of 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-fluoropyrimidine-2-carbonitrile (CID 176685196) is 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-fluoropyrimidine-2-carbonitrile.
What is the SMILES notation for 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-fluoropyrimidine-2-carbonitrile?
The canonical SMILES for 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-fluoropyrimidine-2-carbonitrile is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2nc(C#N)ncc2F)[C@@H](C)CN1C(=O)C(C#N)(CF)CF.
What is the InChIKey of 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-fluoropyrimidine-2-carbonitrile?
The InChIKey is MHDVIWYHFAAVCA-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H26F3N9O/c1-15-9-36(23(38)25(10-26,11-27)12-30)16(2)8-35(15)21-19-22(33-14-32-21)37(13-24(19)4-3-5-24)20-17(28)7-31-18(6-29)34-20/h7,14-16H,3-5,8-11,13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of 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-fluoropyrimidine-2-carbonitrile?
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-fluoropyrimidine-2-carbonitrile has a molecular weight of 525.54 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-fluoropyrimidine-2-carbonitrile is sourced from PubChem (CID 176685196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).