tert-butyl 3-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C25H35N7O4 — CID 71052237

IUPACtert-butyl 3-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)CN1c2nc(C#N)ncc2CC1CN1C(=O)NC2(CCN(C(=O)OC(C)(C)C)CC2)C1=O
InChIInChI=1S/C25H35N7O4/c1-23(2,3)15-32-17(11-16-13-27-18(12-26)28-19(16)32)14-31-20(33)25(29-21(31)34)7-9-30(10-8-25)22(35)36-24(4,5)6/h13,17H,7-11,14-15H2,1-6H3,(H,29,34)
InChIKeySLMTUHYFBXJJRL-UHFFFAOYSA-N
MW497.60 g/mol
LogP2.45
Rot. Bonds3

About tert-butyl 3-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

tert-butyl 3-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 71052237) has the molecular formula C25H35N7O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl 3-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID71052237
Molecular FormulaC25H35N7O4
Molecular Weight497.60 g/mol
Exact Mass497.28
IUPAC Nametert-butyl 3-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)CN1c2nc(C#N)ncc2CC1CN1C(=O)NC2(CCN(C(=O)OC(C)(C)C)CC2)C1=O
InChIInChI=1S/C25H35N7O4/c1-23(2,3)15-32-17(11-16-13-27-18(12-26)28-19(16)32)14-31-20(33)25(29-21(31)34)7-9-30(10-8-25)22(35)36-24(4,5)6/h13,17H,7-11,14-15H2,1-6H3,(H,29,34)
InChIKeySLMTUHYFBXJJRL-UHFFFAOYSA-N
XLogP2.45
TPSA131.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

Tert-butyl 4-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-3,5-dioxopiperazine-1-carboxylate
CID 71031512
7-(2,2-Dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 71052222
Tert-butyl 3-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 71052283
7-(2,2-Dimethylpropyl)-6-[(2,4-dioxo-3-propyl-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 142217422
tert-butyl 2-chloro-7-cyclopentyl-2'-oxospiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-piperidine]-1'-carboxylate
CID 153631063
tert-butyl 2-chloro-7-cyclopentyl-2',5'-dioxospiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carboxylate
CID 153631133
tert-butyl 7-cyclohexyl-2-methylsulfanyl-2'-oxospiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carboxylate
CID 153631136
tert-butyl 2-chloro-7-cyclopentyl-2'-oxospiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carboxylate
CID 153631197
2-(cyclohexylamino)-7-pentan-3-ylspiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2'-one
CID 153631381
Tert-butyl 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-2-methylpiperidine-1-carboxylate
CID 154684488
Tert-butyl 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]piperidine-1-carboxylate
CID 154684504
tert-butyl (6R)-7-cyclohexyl-2-methylsulfanyl-2'-oxospiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carboxylate
CID 154968932

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 71052237) is tert-butyl 3-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is CC(C)(C)CN1c2nc(C#N)ncc2CC1CN1C(=O)NC2(CCN(C(=O)OC(C)(C)C)CC2)C1=O.
What is the InChIKey of tert-butyl 3-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is SLMTUHYFBXJJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O4/c1-23(2,3)15-32-17(11-16-13-27-18(12-26)28-19(16)32)14-31-20(33)25(29-21(31)34)7-9-30(10-8-25)22(35)36-24(4,5)6/h13,17H,7-11,14-15H2,1-6H3,(H,29,34).
What are the key properties of tert-butyl 3-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 71052237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).