6-amino-4-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-1H-pyrimidin-2-one

C25H32N8O2 — CID 176685245

IUPAC6-amino-4-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-1H-pyrimidin-2-one
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(N)[nH]c(=O)n2)[C@@H](C)CN1C(=O)C12CC(C1)C2
InChIInChI=1S/C25H32N8O2/c1-14-11-32(22(34)25-7-16(8-25)9-25)15(2)10-31(14)20-19-21(28-13-27-20)33(12-24(19)4-3-5-24)18-6-17(26)29-23(35)30-18/h6,13-16H,3-5,7-12H2,1-2H3,(H3,26,29,30,35)/t14-,15+,16?,25?/m0/s1
InChIKeyMQPMHYWAVSGBRH-NZCAEGQUSA-N
MW476.59 g/mol
LogP1.94
Rot. Bonds3

About 6-amino-4-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-1H-pyrimidin-2-one

6-amino-4-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-1H-pyrimidin-2-one (PubChem CID 176685245) has the molecular formula C25H32N8O2 and a molecular weight of 476.59 g/mol. Its IUPAC name is 6-amino-4-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-amino-4-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-1H-pyrimidin-2-one
PubChem CID176685245
Molecular FormulaC25H32N8O2
Molecular Weight476.59 g/mol
Exact Mass476.26
IUPAC Name6-amino-4-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-1H-pyrimidin-2-one
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(N)[nH]c(=O)n2)[C@@H](C)CN1C(=O)C12CC(C1)C2
InChIInChI=1S/C25H32N8O2/c1-14-11-32(22(34)25-7-16(8-25)9-25)15(2)10-31(14)20-19-21(28-13-27-20)33(12-24(19)4-3-5-24)18-6-17(26)29-23(35)30-18/h6,13-16H,3-5,7-12H2,1-2H3,(H3,26,29,30,35)/t14-,15+,16?,25?/m0/s1
InChIKeyMQPMHYWAVSGBRH-NZCAEGQUSA-N
XLogP1.94
TPSA124.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-amino-4-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-1H-pyrimidin-2-one with MolForge

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Related Compounds

tert-butyl (2R,5S)-4-[7-(3-fluorocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685026
tert-butyl (2R,5S)-4-[7-(2,2-difluorocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685064
[(2R,5S)-2,5-dimethyl-4-[7-[1-methyl-4-(methylamino)-2H-pyridin-2-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(1-fluorocyclopropyl)methanone
CID 176685072
tert-butyl (2R,5S)-4-[7-(1-fluorocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685073
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
tert-butyl (2R,5S)-4-(7-cyclobutylspiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 176188449
tert-butyl (2R,5S)-4-[7-(cyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176188523
tert-butyl (2R,5S)-4-[7-(ethylcarbamoyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176188556
tert-butyl (2R,5S)-4-[7-(2-cyanocyclopropanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685062
tert-butyl (2R,5S)-4-[7-(3-cyanocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685080
(2Z,4E)-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;ethane;ethene
CID 176685155

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-1H-pyrimidin-2-one?
The IUPAC name of 6-amino-4-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-1H-pyrimidin-2-one (CID 176685245) is 6-amino-4-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-amino-4-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-1H-pyrimidin-2-one?
The canonical SMILES for 6-amino-4-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-1H-pyrimidin-2-one is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(N)[nH]c(=O)n2)[C@@H](C)CN1C(=O)C12CC(C1)C2.
What is the InChIKey of 6-amino-4-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-1H-pyrimidin-2-one?
The InChIKey is MQPMHYWAVSGBRH-NZCAEGQUSA-N. The full InChI is InChI=1S/C25H32N8O2/c1-14-11-32(22(34)25-7-16(8-25)9-25)15(2)10-31(14)20-19-21(28-13-27-20)33(12-24(19)4-3-5-24)18-6-17(26)29-23(35)30-18/h6,13-16H,3-5,7-12H2,1-2H3,(H3,26,29,30,35)/t14-,15+,16?,25?/m0/s1.
What are the key properties of 6-amino-4-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-1H-pyrimidin-2-one?
6-amino-4-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-1H-pyrimidin-2-one has a molecular weight of 476.59 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-1H-pyrimidin-2-one is sourced from PubChem (CID 176685245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).