tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(3-methyl-6-oxo-1,2-dihydropyrimidin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate

C25H37N7O3 — CID 176685299

IUPACtert-butyl (2R,5S)-2,5-dimethyl-4-[7-(3-methyl-6-oxo-1,2-dihydropyrimidin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3C2NC(=O)C=CN2C)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H37N7O3/c1-16-13-31(23(34)35-24(3,4)5)17(2)12-30(16)20-19-21(27-15-26-20)32(14-25(19)9-7-10-25)22-28-18(33)8-11-29(22)6/h8,11,15-17,22H,7,9-10,12-14H2,1-6H3,(H,28,33)/t16-,17+,22?/m0/s1
InChIKeyWXALXWJIOASMAB-NCHORFDRSA-N
MW483.62 g/mol
LogP2.41
Rot. Bonds2

About tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(3-methyl-6-oxo-1,2-dihydropyrimidin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate

tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(3-methyl-6-oxo-1,2-dihydropyrimidin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate (PubChem CID 176685299) has the molecular formula C25H37N7O3 and a molecular weight of 483.62 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(3-methyl-6-oxo-1,2-dihydropyrimidin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2,5-dimethyl-4-[7-(3-methyl-6-oxo-1,2-dihydropyrimidin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
PubChem CID176685299
Molecular FormulaC25H37N7O3
Molecular Weight483.62 g/mol
Exact Mass483.30
IUPAC Nametert-butyl (2R,5S)-2,5-dimethyl-4-[7-(3-methyl-6-oxo-1,2-dihydropyrimidin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3C2NC(=O)C=CN2C)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H37N7O3/c1-16-13-31(23(34)35-24(3,4)5)17(2)12-30(16)20-19-21(27-15-26-20)32(14-25(19)9-7-10-25)22-28-18(33)8-11-29(22)6/h8,11,15-17,22H,7,9-10,12-14H2,1-6H3,(H,28,33)/t16-,17+,22?/m0/s1
InChIKeyWXALXWJIOASMAB-NCHORFDRSA-N
XLogP2.41
TPSA94.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(3-methyl-6-oxo-1,2-dihydropyrimidin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate 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
[(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
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
tert-butyl 4-[4-[(6-oxo-1H-pyridin-3-yl)amino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 71046905
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-[1-(4-amino-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate
CID 139540677
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 (2R,5S)-2,5-dimethyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate
CID 176188401

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(3-methyl-6-oxo-1,2-dihydropyrimidin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(3-methyl-6-oxo-1,2-dihydropyrimidin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate (CID 176685299) is tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(3-methyl-6-oxo-1,2-dihydropyrimidin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(3-methyl-6-oxo-1,2-dihydropyrimidin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(3-methyl-6-oxo-1,2-dihydropyrimidin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3C2NC(=O)C=CN2C)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(3-methyl-6-oxo-1,2-dihydropyrimidin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate?
The InChIKey is WXALXWJIOASMAB-NCHORFDRSA-N. The full InChI is InChI=1S/C25H37N7O3/c1-16-13-31(23(34)35-24(3,4)5)17(2)12-30(16)20-19-21(27-15-26-20)32(14-25(19)9-7-10-25)22-28-18(33)8-11-29(22)6/h8,11,15-17,22H,7,9-10,12-14H2,1-6H3,(H,28,33)/t16-,17+,22?/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(3-methyl-6-oxo-1,2-dihydropyrimidin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate?
tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(3-methyl-6-oxo-1,2-dihydropyrimidin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate has a molecular weight of 483.62 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(3-methyl-6-oxo-1,2-dihydropyrimidin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 176685299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).