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

C27H34N8O2 — CID 178052923

IUPAC2-[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
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ccn2)[C@@H](C)CN1C(=O)C1COCCN1C
InChIInChI=1S/C27H34N8O2/c1-18-14-34(26(36)21-15-37-10-9-32(21)3)19(2)13-33(18)24-23-25(31-17-30-24)35(16-27(23)6-4-7-27)22-11-20(12-28)5-8-29-22/h5,8,11,17-19,21H,4,6-7,9-10,13-16H2,1-3H3/t18-,19+,21?/m0/s1
InChIKeyCKKCSNXAKGKVML-KTVLMBSMSA-N
MW502.62 g/mol
LogP2.07
Rot. Bonds3

About 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

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 (PubChem CID 178052923) has the molecular formula C27H34N8O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID178052923
Molecular FormulaC27H34N8O2
Molecular Weight502.62 g/mol
Exact Mass502.28
IUPAC Name2-[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
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ccn2)[C@@H](C)CN1C(=O)C1COCCN1C
InChIInChI=1S/C27H34N8O2/c1-18-14-34(26(36)21-15-37-10-9-32(21)3)19(2)13-33(18)24-23-25(31-17-30-24)35(16-27(23)6-4-7-27)22-11-20(12-28)5-8-29-22/h5,8,11,17-19,21H,4,6-7,9-10,13-16H2,1-3H3/t18-,19+,21?/m0/s1
InChIKeyCKKCSNXAKGKVML-KTVLMBSMSA-N
XLogP2.07
TPSA101.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[(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-[(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-[(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
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-[(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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ccn2)[C@@H](C)CN1C(=O)C1COCCN1C.
What is the InChIKey of 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?
The InChIKey is CKKCSNXAKGKVML-KTVLMBSMSA-N. The full InChI is InChI=1S/C27H34N8O2/c1-18-14-34(26(36)21-15-37-10-9-32(21)3)19(2)13-33(18)24-23-25(31-17-30-24)35(16-27(23)6-4-7-27)22-11-20(12-28)5-8-29-22/h5,8,11,17-19,21H,4,6-7,9-10,13-16H2,1-3H3/t18-,19+,21?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 502.62 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178052923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).