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

C26H39N5O3 — CID 176685311

IUPACtert-butyl (2R,5S)-2,5-dimethyl-4-[7-(1-methylcyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3C(=O)C2(C)CCC2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H39N5O3/c1-17-14-30(23(33)34-24(3,4)5)18(2)13-29(17)20-19-21(28-16-27-20)31(15-26(19)11-8-12-26)22(32)25(6)9-7-10-25/h16-18H,7-15H2,1-6H3/t17-,18+/m0/s1
InChIKeyVFNAYHARIQHERC-ZWKOTPCHSA-N
MW469.63 g/mol
LogP4.27
Rot. Bonds2

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

tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(1-methylcyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate (PubChem CID 176685311) has the molecular formula C26H39N5O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(1-methylcyclobutanecarbonyl)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-(1-methylcyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
PubChem CID176685311
Molecular FormulaC26H39N5O3
Molecular Weight469.63 g/mol
Exact Mass469.31
IUPAC Nametert-butyl (2R,5S)-2,5-dimethyl-4-[7-(1-methylcyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3C(=O)C2(C)CCC2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H39N5O3/c1-17-14-30(23(33)34-24(3,4)5)18(2)13-29(17)20-19-21(28-16-27-20)31(15-26(19)11-8-12-26)22(32)25(6)9-7-10-25/h16-18H,7-15H2,1-6H3/t17-,18+/m0/s1
InChIKeyVFNAYHARIQHERC-ZWKOTPCHSA-N
XLogP4.27
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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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 3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 159749501
tert-butyl (1R,5S)-3-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166173458
tert-butyl 3-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 168727484
Tert-butyl 2-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-2-methylpiperidine-1-carboxylate
CID 175693589
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(1-methylcyclobutanecarbonyl)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-(1-methylcyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate (CID 176685311) is tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(1-methylcyclobutanecarbonyl)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-(1-methylcyclobutanecarbonyl)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-(1-methylcyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3C(=O)C2(C)CCC2)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(1-methylcyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate?
The InChIKey is VFNAYHARIQHERC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H39N5O3/c1-17-14-30(23(33)34-24(3,4)5)18(2)13-29(17)20-19-21(28-16-27-20)31(15-26(19)11-8-12-26)22(32)25(6)9-7-10-25/h16-18H,7-15H2,1-6H3/t17-,18+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(1-methylcyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate?
tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(1-methylcyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate has a molecular weight of 469.63 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(1-methylcyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 176685311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).