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

C27H30F2N8O — CID 176685145

IUPAC7-(4-cyano-2-pyridinyl)-4-[(2S,5R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile
SMILESC[C@@H]1CN(c2ncnc3c2C2(CC(C#N)C2)CN3c2cc(C#N)ccn2)[C@@H](C)CN1C(=O)C(C)(C)C(F)F
InChIInChI=1S/C27H30F2N8O/c1-16-13-36(25(38)26(3,4)24(28)29)17(2)12-35(16)22-21-23(34-15-33-22)37(14-27(21)8-19(9-27)11-31)20-7-18(10-30)5-6-32-20/h5-7,15-17,19,24H,8-9,12-14H2,1-4H3/t16-,17+,19?,27?/m0/s1
InChIKeyJJTPAJKRCMZBIQ-WWNGHYGCSA-N
MW520.59 g/mol
LogP3.78
Rot. Bonds4

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

7-(4-cyano-2-pyridinyl)-4-[(2S,5R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile (PubChem CID 176685145) has the molecular formula C27H30F2N8O and a molecular weight of 520.59 g/mol. Its IUPAC name is 7-(4-cyano-2-pyridinyl)-4-[(2S,5R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile.

Molecular Properties

Compound Name7-(4-cyano-2-pyridinyl)-4-[(2S,5R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile
PubChem CID176685145
Molecular FormulaC27H30F2N8O
Molecular Weight520.59 g/mol
Exact Mass520.25
IUPAC Name7-(4-cyano-2-pyridinyl)-4-[(2S,5R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile
SMILESC[C@@H]1CN(c2ncnc3c2C2(CC(C#N)C2)CN3c2cc(C#N)ccn2)[C@@H](C)CN1C(=O)C(C)(C)C(F)F
InChIInChI=1S/C27H30F2N8O/c1-16-13-36(25(38)26(3,4)24(28)29)17(2)12-35(16)22-21-23(34-15-33-22)37(14-27(21)8-19(9-27)11-31)20-7-18(10-30)5-6-32-20/h5-7,15-17,19,24H,8-9,12-14H2,1-4H3/t16-,17+,19?,27?/m0/s1
InChIKeyJJTPAJKRCMZBIQ-WWNGHYGCSA-N
XLogP3.78
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[4-[2-(3,3-Difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685497
2-[[4-(1-Acetylpiperidin-4-yl)-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile
CID 118725470
US10934294, Example 6
CID 156600350
US10934294, Example 31
CID 156600360
US10934294, Example 38
CID 156600363
US10934294, Example 62
CID 156600368
US10934294, Example 88
CID 156600377
US10934294, Example 90
CID 156600379
US10934294, Example 110
CID 156600388
US10934294, Example 111
CID 156600390
US10934294, Example 113
CID 156600392
US11028092, Example 88
CID 162370174

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyano-2-pyridinyl)-4-[(2S,5R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile?
The IUPAC name of 7-(4-cyano-2-pyridinyl)-4-[(2S,5R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile (CID 176685145) is 7-(4-cyano-2-pyridinyl)-4-[(2S,5R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile.
What is the SMILES notation for 7-(4-cyano-2-pyridinyl)-4-[(2S,5R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile?
The canonical SMILES for 7-(4-cyano-2-pyridinyl)-4-[(2S,5R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile is C[C@@H]1CN(c2ncnc3c2C2(CC(C#N)C2)CN3c2cc(C#N)ccn2)[C@@H](C)CN1C(=O)C(C)(C)C(F)F.
What is the InChIKey of 7-(4-cyano-2-pyridinyl)-4-[(2S,5R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile?
The InChIKey is JJTPAJKRCMZBIQ-WWNGHYGCSA-N. The full InChI is InChI=1S/C27H30F2N8O/c1-16-13-36(25(38)26(3,4)24(28)29)17(2)12-35(16)22-21-23(34-15-33-22)37(14-27(21)8-19(9-27)11-31)20-7-18(10-30)5-6-32-20/h5-7,15-17,19,24H,8-9,12-14H2,1-4H3/t16-,17+,19?,27?/m0/s1.
What are the key properties of 7-(4-cyano-2-pyridinyl)-4-[(2S,5R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile?
7-(4-cyano-2-pyridinyl)-4-[(2S,5R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile has a molecular weight of 520.59 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyano-2-pyridinyl)-4-[(2S,5R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile is sourced from PubChem (CID 176685145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).