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

C26H31F2N7O — CID 176685177

IUPAC2-[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
SMILESC[C@@H]1CN(C(=O)C(C)(C)C(F)F)[C@@H](C)CN1c1ncnc2c1C1(CCC1)CN2c1cc(C#N)ccn1
InChIInChI=1S/C26H31F2N7O/c1-16-13-34(24(36)25(3,4)23(27)28)17(2)12-33(16)21-20-22(32-15-31-21)35(14-26(20)7-5-8-26)19-10-18(11-29)6-9-30-19/h6,9-10,15-17,23H,5,7-8,12-14H2,1-4H3/t16-,17+/m1/s1
InChIKeyLEAGWMONYPLZNM-SJORKVTESA-N
MW495.58 g/mol
LogP4.03
Rot. Bonds4

About 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

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 (PubChem CID 176685177) has the molecular formula C26H31F2N7O and a molecular weight of 495.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176685177
Molecular FormulaC26H31F2N7O
Molecular Weight495.58 g/mol
Exact Mass495.26
IUPAC Name2-[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
SMILESC[C@@H]1CN(C(=O)C(C)(C)C(F)F)[C@@H](C)CN1c1ncnc2c1C1(CCC1)CN2c1cc(C#N)ccn1
InChIInChI=1S/C26H31F2N7O/c1-16-13-34(24(36)25(3,4)23(27)28)17(2)12-33(16)21-20-22(32-15-31-21)35(14-26(20)7-5-8-26)19-10-18(11-29)6-9-30-19/h6,9-10,15-17,23H,5,7-8,12-14H2,1-4H3/t16-,17+/m1/s1
InChIKeyLEAGWMONYPLZNM-SJORKVTESA-N
XLogP4.03
TPSA89.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
2-[4-[4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]pyridine-4-carbonitrile
CID 176685084
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-[(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
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
tert-butyl N-[2-[(2R,5S)-4-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carbonyl]-3-pyridinyl]carbamate
CID 178052794
tert-butyl 4-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-3-methylpiperazine-1-carboxylate
CID 176685324
2-[4-[(2R)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 178052650
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-cyano-3-methoxy-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile
CID 176685290
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(C(=O)C(C)(C)C(F)F)[C@@H](C)CN1c1ncnc2c1C1(CCC1)CN2c1cc(C#N)ccn1.
What is the InChIKey of 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?
The InChIKey is LEAGWMONYPLZNM-SJORKVTESA-N. The full InChI is InChI=1S/C26H31F2N7O/c1-16-13-34(24(36)25(3,4)23(27)28)17(2)12-33(16)21-20-22(32-15-31-21)35(14-26(20)7-5-8-26)19-10-18(11-29)6-9-30-19/h6,9-10,15-17,23H,5,7-8,12-14H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 495.58 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176685177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).