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

C26H36N6O3 — CID 176685163

IUPACtert-butyl (2R,5S)-2,5-dimethyl-4-[7-(1-methyl-2-oxo-4-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2ccn(C)c(=O)c2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H36N6O3/c1-17-14-31(24(34)35-25(3,4)5)18(2)13-30(17)22-21-23(28-16-27-22)32(15-26(21)9-7-10-26)19-8-11-29(6)20(33)12-19/h8,11-12,16-18H,7,9-10,13-15H2,1-6H3/t17-,18+/m0/s1
InChIKeyBUYPDNDHKGTPMX-ZWKOTPCHSA-N
MW480.61 g/mol
LogP3.58
Rot. Bonds2

About tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(1-methyl-2-oxo-4-pyridinyl)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-methyl-2-oxo-4-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate (PubChem CID 176685163) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(1-methyl-2-oxo-4-pyridinyl)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-methyl-2-oxo-4-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
PubChem CID176685163
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Nametert-butyl (2R,5S)-2,5-dimethyl-4-[7-(1-methyl-2-oxo-4-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2ccn(C)c(=O)c2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H36N6O3/c1-17-14-31(24(34)35-25(3,4)5)18(2)13-30(17)22-21-23(28-16-27-22)32(15-26(21)9-7-10-26)19-8-11-29(6)20(33)12-19/h8,11-12,16-18H,7,9-10,13-15H2,1-6H3/t17-,18+/m0/s1
InChIKeyBUYPDNDHKGTPMX-ZWKOTPCHSA-N
XLogP3.58
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(1-methyl-2-oxo-4-pyridinyl)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-[7-(3-fluorocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685026
[(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
(2E)-3-[4-[(2S,5R)-4-(2-cyano-3-fluoro-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-N-methylpenta-2,4-dienimidoyl cyanide
CID 176685216
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 (2R,5S)-2,5-dimethyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate
CID 176188401
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-(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
tert-butyl (2R,5S)-4-[7-(5-cyano-2-oxo-1H-pyridin-3-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685025

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(1-methyl-2-oxo-4-pyridinyl)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-methyl-2-oxo-4-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate (CID 176685163) is tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(1-methyl-2-oxo-4-pyridinyl)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-methyl-2-oxo-4-pyridinyl)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-methyl-2-oxo-4-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2ccn(C)c(=O)c2)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(1-methyl-2-oxo-4-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate?
The InChIKey is BUYPDNDHKGTPMX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-17-14-31(24(34)35-25(3,4)5)18(2)13-30(17)22-21-23(28-16-27-22)32(15-26(21)9-7-10-26)19-8-11-29(6)20(33)12-19/h8,11-12,16-18H,7,9-10,13-15H2,1-6H3/t17-,18+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(1-methyl-2-oxo-4-pyridinyl)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-methyl-2-oxo-4-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 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-(1-methyl-2-oxo-4-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 176685163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).