tert-butyl (2S)-4-[4-ethoxy-5-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate

C25H32FN7O4 — CID 172551724

IUPACtert-butyl (2S)-4-[4-ethoxy-5-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
SMILESCCOc1nc(N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)ncc1C(=O)Nc1cc(F)c2nn(C)cc2c1
InChIInChI=1S/C25H32FN7O4/c1-7-36-22-18(21(34)28-17-10-16-14-31(6)30-20(16)19(26)11-17)12-27-23(29-22)32-8-9-33(15(2)13-32)24(35)37-25(3,4)5/h10-12,14-15H,7-9,13H2,1-6H3,(H,28,34)/t15-/m0/s1
InChIKeyBJIQLFRNEMNRFR-HNNXBMFYSA-N
MW513.57 g/mol
LogP3.60
Rot. Bonds5

About tert-butyl (2S)-4-[4-ethoxy-5-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[4-ethoxy-5-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 172551724) has the molecular formula C25H32FN7O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is tert-butyl (2S)-4-[4-ethoxy-5-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[4-ethoxy-5-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
PubChem CID172551724
Molecular FormulaC25H32FN7O4
Molecular Weight513.57 g/mol
Exact Mass513.25
IUPAC Nametert-butyl (2S)-4-[4-ethoxy-5-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
SMILESCCOc1nc(N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)ncc1C(=O)Nc1cc(F)c2nn(C)cc2c1
InChIInChI=1S/C25H32FN7O4/c1-7-36-22-18(21(34)28-17-10-16-14-31(6)30-20(16)19(26)11-17)12-27-23(29-22)32-8-9-33(15(2)13-32)24(35)37-25(3,4)5/h10-12,14-15H,7-9,13H2,1-6H3,(H,28,34)/t15-/m0/s1
InChIKeyBJIQLFRNEMNRFR-HNNXBMFYSA-N
XLogP3.60
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl (2S)-2-(2,2-difluoroethyl)-4-[4-ethoxy-5-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 172551753
tert-butyl 4-[[5-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]-4-methoxypyrimidin-2-yl]-methylamino]piperidine-1-carboxylate
CID 172551800
tert-butyl 4-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-2-methylpiperazine-1-carboxylate
CID 162433031
tert-butyl N-[1-[4-ethoxy-5-[(2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]azetidin-3-yl]-N-methylcarbamate
CID 172551782
tert-butyl (2S)-4-[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate
CID 168978822
4-ethoxy-N-(7-methoxy-2-methylindazol-5-yl)-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide;4-methylbenzenesulfonic acid
CID 175897273
4-ethoxy-N-(7-fluoro-2,6-dimethylindazol-5-yl)-2-piperazin-1-ylpyrimidine-5-carboxamide;hydrochloride
CID 172551798
tert-butyl 4-[4-amino-3-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]phenyl]piperazine-1-carboxylate
CID 156888251
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296
tert-butyl (2S,6R)-2-[[(7-fluoro-2-methylindazol-5-yl)amino]methyl]-6-methylpiperazine-1-carboxylate
CID 176566663
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
2-[(3S)-3-(2,2-difluoroethyl)piperazin-1-yl]-4-ethoxy-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrimidine-5-carboxamide;hydrochloride
CID 172551837

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[4-ethoxy-5-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[4-ethoxy-5-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate (CID 172551724) is tert-butyl (2S)-4-[4-ethoxy-5-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[4-ethoxy-5-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[4-ethoxy-5-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate is CCOc1nc(N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)ncc1C(=O)Nc1cc(F)c2nn(C)cc2c1.
What is the InChIKey of tert-butyl (2S)-4-[4-ethoxy-5-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is BJIQLFRNEMNRFR-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H32FN7O4/c1-7-36-22-18(21(34)28-17-10-16-14-31(6)30-20(16)19(26)11-17)12-27-23(29-22)32-8-9-33(15(2)13-32)24(35)37-25(3,4)5/h10-12,14-15H,7-9,13H2,1-6H3,(H,28,34)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[4-ethoxy-5-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[4-ethoxy-5-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 513.57 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[4-ethoxy-5-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 172551724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).