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

C26H37N7O4 — CID 71052283

IUPACtert-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
SMILESCN1C(=O)N(CC2Cc3cnc(C#N)nc3N2CC(C)(C)C)C(=O)C12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C26H37N7O4/c1-24(2,3)16-33-18(12-17-14-28-19(13-27)29-20(17)33)15-32-21(34)26(30(7)22(32)35)8-10-31(11-9-26)23(36)37-25(4,5)6/h14,18H,8-12,15-16H2,1-7H3
InChIKeyNJJNRKVTJGNQMO-UHFFFAOYSA-N
MW511.63 g/mol
LogP2.79
Rot. Bonds3

About 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

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 (PubChem CID 71052283) has the molecular formula C26H37N7O4 and a molecular weight of 511.63 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]-1-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]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID71052283
Molecular FormulaC26H37N7O4
Molecular Weight511.63 g/mol
Exact Mass511.29
IUPAC Nametert-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
SMILESCN1C(=O)N(CC2Cc3cnc(C#N)nc3N2CC(C)(C)C)C(=O)C12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C26H37N7O4/c1-24(2,3)16-33-18(12-17-14-28-19(13-27)29-20(17)33)15-32-21(34)26(30(7)22(32)35)8-10-31(11-9-26)23(36)37-25(4,5)6/h14,18H,8-12,15-16H2,1-7H3
InChIKeyNJJNRKVTJGNQMO-UHFFFAOYSA-N
XLogP2.79
TPSA122.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 52.79
H-Bond Donors ≤ 50
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]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate with MolForge

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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]-1-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]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 71052283) is 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.
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]-1-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]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is CN1C(=O)N(CC2Cc3cnc(C#N)nc3N2CC(C)(C)C)C(=O)C12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 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?
The InChIKey is NJJNRKVTJGNQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O4/c1-24(2,3)16-33-18(12-17-14-28-19(13-27)29-20(17)33)15-32-21(34)26(30(7)22(32)35)8-10-31(11-9-26)23(36)37-25(4,5)6/h14,18H,8-12,15-16H2,1-7H3.
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]-1-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]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 511.63 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 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]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 71052283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).