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

C25H38N6O3 — CID 176685226

IUPACtert-butyl (2R,5S)-2,5-dimethyl-4-[7-[(3S)-pyrrolidine-3-carbonyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3C(=O)[C@H]2CCNC2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H38N6O3/c1-16-13-30(23(33)34-24(3,4)5)17(2)12-29(16)20-19-21(28-15-27-20)31(14-25(19)8-6-9-25)22(32)18-7-10-26-11-18/h15-18,26H,6-14H2,1-5H3/t16-,17+,18-/m0/s1
InChIKeyROXMOSITRNOBNL-KSZLIROESA-N
MW470.62 g/mol
LogP2.69
Rot. Bonds2

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

tert-butyl (2R,5S)-2,5-dimethyl-4-[7-[(3S)-pyrrolidine-3-carbonyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate (PubChem CID 176685226) has the molecular formula C25H38N6O3 and a molecular weight of 470.62 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2,5-dimethyl-4-[7-[(3S)-pyrrolidine-3-carbonyl]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-[(3S)-pyrrolidine-3-carbonyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
PubChem CID176685226
Molecular FormulaC25H38N6O3
Molecular Weight470.62 g/mol
Exact Mass470.30
IUPAC Nametert-butyl (2R,5S)-2,5-dimethyl-4-[7-[(3S)-pyrrolidine-3-carbonyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3C(=O)[C@H]2CCNC2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H38N6O3/c1-16-13-30(23(33)34-24(3,4)5)17(2)12-29(16)20-19-21(28-15-27-20)31(14-25(19)8-6-9-25)22(32)18-7-10-26-11-18/h15-18,26H,6-14H2,1-5H3/t16-,17+,18-/m0/s1
InChIKeyROXMOSITRNOBNL-KSZLIROESA-N
XLogP2.69
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,5S)-2,5-dimethyl-4-[7-[(3S)-pyrrolidine-3-carbonyl]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 N-[1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
CID 59161459
Tert-butyl 3-[[2-cyano-7-(2,2-dimethylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 71052237
N-[[(3S)-3-amino-1-(5-ethyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 71126265
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 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]piperidine-1-carboxylate
CID 154684504
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 5-[(5R)-5-methyl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155038371

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2,5-dimethyl-4-[7-[(3S)-pyrrolidine-3-carbonyl]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-[(3S)-pyrrolidine-3-carbonyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate (CID 176685226) is tert-butyl (2R,5S)-2,5-dimethyl-4-[7-[(3S)-pyrrolidine-3-carbonyl]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-[(3S)-pyrrolidine-3-carbonyl]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-[(3S)-pyrrolidine-3-carbonyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3C(=O)[C@H]2CCNC2)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-2,5-dimethyl-4-[7-[(3S)-pyrrolidine-3-carbonyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate?
The InChIKey is ROXMOSITRNOBNL-KSZLIROESA-N. The full InChI is InChI=1S/C25H38N6O3/c1-16-13-30(23(33)34-24(3,4)5)17(2)12-29(16)20-19-21(28-15-27-20)31(14-25(19)8-6-9-25)22(32)18-7-10-26-11-18/h15-18,26H,6-14H2,1-5H3/t16-,17+,18-/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2,5-dimethyl-4-[7-[(3S)-pyrrolidine-3-carbonyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate?
tert-butyl (2R,5S)-2,5-dimethyl-4-[7-[(3S)-pyrrolidine-3-carbonyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate has a molecular weight of 470.62 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2,5-dimethyl-4-[7-[(3S)-pyrrolidine-3-carbonyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 176685226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).