tert-butyl 2-methyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate;(2S)-2-ethylhexanenitrile

C27H44N6O2 — CID 176685181

IUPACtert-butyl 2-methyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate;(2S)-2-ethylhexanenitrile
SMILESCC1CN(c2ncnc3c2C2(CCC2)CN3)CCN1C(=O)OC(C)(C)C.CCCC[C@@H](C#N)CC
InChIInChI=1S/C19H29N5O2.C8H15N/c1-13-10-23(8-9-24(13)17(25)26-18(2,3)4)16-14-15(21-12-22-16)20-11-19(14)6-5-7-19;1-3-5-6-8(4-2)7-9/h12-13H,5-11H2,1-4H3,(H,20,21,22);8H,3-6H2,1-2H3/t;8-/m.0/s1
InChIKeyKLQFQHFUKXMOGQ-WDBKTSHHSA-N
MW484.69 g/mol
LogP5.50
Rot. Bonds5

About tert-butyl 2-methyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate;(2S)-2-ethylhexanenitrile

tert-butyl 2-methyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate;(2S)-2-ethylhexanenitrile (PubChem CID 176685181) has the molecular formula C27H44N6O2 and a molecular weight of 484.69 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate;(2S)-2-ethylhexanenitrile.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate;(2S)-2-ethylhexanenitrile
PubChem CID176685181
Molecular FormulaC27H44N6O2
Molecular Weight484.69 g/mol
Exact Mass484.35
IUPAC Nametert-butyl 2-methyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate;(2S)-2-ethylhexanenitrile
SMILESCC1CN(c2ncnc3c2C2(CCC2)CN3)CCN1C(=O)OC(C)(C)C.CCCC[C@@H](C#N)CC
InChIInChI=1S/C19H29N5O2.C8H15N/c1-13-10-23(8-9-24(13)17(25)26-18(2,3)4)16-14-15(21-12-22-16)20-11-19(14)6-5-7-19;1-3-5-6-8(4-2)7-9/h12-13H,5-11H2,1-4H3,(H,20,21,22);8H,3-6H2,1-2H3/t;8-/m.0/s1
InChIKeyKLQFQHFUKXMOGQ-WDBKTSHHSA-N
XLogP5.50
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-methyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate;(2S)-2-ethylhexanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R,5S)-4-(2'-fluorospiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 176188463
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-difluorocyclopropanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685049
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
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
tert-butyl (2R,5S)-4-[7-(4-amino-1-methyl-2H-pyridin-2-yl)-3'-fluorospiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685116
4-(5-Methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 67539665
Tert-butyl 3-(5-methylidene-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidine-1-carboxylate
CID 118116209
3-[5-Methyl-4-[(1-prop-2-enoylpiperidin-3-yl)amino]-6,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile
CID 132126923
tert-butyl N-(4-amino-5a-methyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]indolizin-8-yl)carbamate
CID 154977656
tert-butyl (2R,5S)-2,5-dimethyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate
CID 176188401
cyclobutyl 4-[(2S,5R)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-carboxylate
CID 176188414

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate;(2S)-2-ethylhexanenitrile?
The IUPAC name of tert-butyl 2-methyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate;(2S)-2-ethylhexanenitrile (CID 176685181) is tert-butyl 2-methyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate;(2S)-2-ethylhexanenitrile.
What is the SMILES notation for tert-butyl 2-methyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate;(2S)-2-ethylhexanenitrile?
The canonical SMILES for tert-butyl 2-methyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate;(2S)-2-ethylhexanenitrile is CC1CN(c2ncnc3c2C2(CCC2)CN3)CCN1C(=O)OC(C)(C)C.CCCC[C@@H](C#N)CC.
What is the InChIKey of tert-butyl 2-methyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate;(2S)-2-ethylhexanenitrile?
The InChIKey is KLQFQHFUKXMOGQ-WDBKTSHHSA-N. The full InChI is InChI=1S/C19H29N5O2.C8H15N/c1-13-10-23(8-9-24(13)17(25)26-18(2,3)4)16-14-15(21-12-22-16)20-11-19(14)6-5-7-19;1-3-5-6-8(4-2)7-9/h12-13H,5-11H2,1-4H3,(H,20,21,22);8H,3-6H2,1-2H3/t;8-/m.0/s1.
What are the key properties of tert-butyl 2-methyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate;(2S)-2-ethylhexanenitrile?
tert-butyl 2-methyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate;(2S)-2-ethylhexanenitrile has a molecular weight of 484.69 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate;(2S)-2-ethylhexanenitrile is sourced from PubChem (CID 176685181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).