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

C25H28F2N8O — CID 176685215

IUPAC6-[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
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ncn2)[C@@H](C)CN1C(=O)C(F)(F)C1CC1
InChIInChI=1S/C25H28F2N8O/c1-15-11-34(23(36)25(26,27)17-4-5-17)16(2)10-33(15)21-20-22(32-14-31-21)35(12-24(20)6-3-7-24)19-8-18(9-28)29-13-30-19/h8,13-17H,3-7,10-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyIBDDGDNNWDCMNC-JKSUJKDBSA-N
MW494.55 g/mol
LogP3.18
Rot. Bonds4

About 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

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 (PubChem CID 176685215) has the molecular formula C25H28F2N8O and a molecular weight of 494.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID176685215
Molecular FormulaC25H28F2N8O
Molecular Weight494.55 g/mol
Exact Mass494.24
IUPAC Name6-[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
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ncn2)[C@@H](C)CN1C(=O)C(F)(F)C1CC1
InChIInChI=1S/C25H28F2N8O/c1-15-11-34(23(36)25(26,27)17-4-5-17)16(2)10-33(15)21-20-22(32-14-31-21)35(12-24(20)6-3-7-24)19-8-18(9-28)29-13-30-19/h8,13-17H,3-7,10-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyIBDDGDNNWDCMNC-JKSUJKDBSA-N
XLogP3.18
TPSA102.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 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-[(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
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-[(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
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-[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-(2-methylcyclopropanecarbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 176685280
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
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
6-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-(triazol-2-yl)cyclobutanecarbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile
CID 176685135
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ncn2)[C@@H](C)CN1C(=O)C(F)(F)C1CC1.
What is the InChIKey of 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?
The InChIKey is IBDDGDNNWDCMNC-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H28F2N8O/c1-15-11-34(23(36)25(26,27)17-4-5-17)16(2)10-33(15)21-20-22(32-14-31-21)35(12-24(20)6-3-7-24)19-8-18(9-28)29-13-30-19/h8,13-17H,3-7,10-12H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 494.55 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176685215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).