tert-butyl (2R,5S)-4-[7-(3-ethoxycarbonylcyclobutyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C27H41N5O4 — CID 176685291

IUPACtert-butyl (2R,5S)-4-[7-(3-ethoxycarbonylcyclobutyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCCOC(=O)C1CC(N2CC3(CCC3)c3c2ncnc3N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)C1
InChIInChI=1S/C27H41N5O4/c1-7-35-24(33)19-11-20(12-19)32-15-27(9-8-10-27)21-22(28-16-29-23(21)32)30-13-18(3)31(14-17(30)2)25(34)36-26(4,5)6/h16-20H,7-15H2,1-6H3/t17-,18+,19?,20?/m0/s1
InChIKeyNAYFMXAKSHTNLK-WBYGSUFKSA-N
MW499.66 g/mol
LogP3.89
Rot. Bonds4

About tert-butyl (2R,5S)-4-[7-(3-ethoxycarbonylcyclobutyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[7-(3-ethoxycarbonylcyclobutyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 176685291) has the molecular formula C27H41N5O4 and a molecular weight of 499.66 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[7-(3-ethoxycarbonylcyclobutyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[7-(3-ethoxycarbonylcyclobutyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID176685291
Molecular FormulaC27H41N5O4
Molecular Weight499.66 g/mol
Exact Mass499.32
IUPAC Nametert-butyl (2R,5S)-4-[7-(3-ethoxycarbonylcyclobutyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCCOC(=O)C1CC(N2CC3(CCC3)c3c2ncnc3N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)C1
InChIInChI=1S/C27H41N5O4/c1-7-35-24(33)19-11-20(12-19)32-15-27(9-8-10-27)21-22(28-16-29-23(21)32)30-13-18(3)31(14-17(30)2)25(34)36-26(4,5)6/h16-20H,7-15H2,1-6H3/t17-,18+,19?,20?/m0/s1
InChIKeyNAYFMXAKSHTNLK-WBYGSUFKSA-N
XLogP3.89
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R,5S)-4-[7-(3-ethoxycarbonylcyclobutyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate 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-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)-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
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-(3-cyanocyclopentyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176188487
tert-butyl (2R,5S)-4-[7-(3-cyanocyclobutyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176188490
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-[2-(dimethylamino)-2-oxoethyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176188555
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[7-(3-ethoxycarbonylcyclobutyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[7-(3-ethoxycarbonylcyclobutyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 176685291) is tert-butyl (2R,5S)-4-[7-(3-ethoxycarbonylcyclobutyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[7-(3-ethoxycarbonylcyclobutyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[7-(3-ethoxycarbonylcyclobutyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CCOC(=O)C1CC(N2CC3(CCC3)c3c2ncnc3N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)C1.
What is the InChIKey of tert-butyl (2R,5S)-4-[7-(3-ethoxycarbonylcyclobutyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is NAYFMXAKSHTNLK-WBYGSUFKSA-N. The full InChI is InChI=1S/C27H41N5O4/c1-7-35-24(33)19-11-20(12-19)32-15-27(9-8-10-27)21-22(28-16-29-23(21)32)30-13-18(3)31(14-17(30)2)25(34)36-26(4,5)6/h16-20H,7-15H2,1-6H3/t17-,18+,19?,20?/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[7-(3-ethoxycarbonylcyclobutyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[7-(3-ethoxycarbonylcyclobutyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 499.66 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[7-(3-ethoxycarbonylcyclobutyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 176685291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).