tert-butyl 4-[4-amino-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-5-yl]piperidine-1-carboxylate

C31H36F2N6O4 — CID 130449801

IUPACtert-butyl 4-[4-amino-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCOCCOc1cc(F)c(Cn2nc(-c3ncc(C4CCN(C(=O)OC(C)(C)C)CC4)c(N)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C31H36F2N6O4/c1-31(2,3)43-30(40)38-11-9-19(10-12-38)22-17-35-29(36-28(22)34)27-21-7-5-6-8-26(21)39(37-27)18-23-24(32)15-20(16-25(23)33)42-14-13-41-4/h5-8,15-17,19H,9-14,18H2,1-4H3,(H2,34,35,36)
InChIKeyCKTQECCRBIDGEY-UHFFFAOYSA-N
MW594.66 g/mol
LogP5.54
Rot. Bonds8

About tert-butyl 4-[4-amino-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 4-[4-amino-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 130449801) has the molecular formula C31H36F2N6O4 and a molecular weight of 594.66 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID130449801
Molecular FormulaC31H36F2N6O4
Molecular Weight594.66 g/mol
Exact Mass594.28
IUPAC Nametert-butyl 4-[4-amino-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCOCCOc1cc(F)c(Cn2nc(-c3ncc(C4CCN(C(=O)OC(C)(C)C)CC4)c(N)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C31H36F2N6O4/c1-31(2,3)43-30(40)38-11-9-19(10-12-38)22-17-35-29(36-28(22)34)27-21-7-5-6-8-26(21)39(37-27)18-23-24(32)15-20(16-25(23)33)42-14-13-41-4/h5-8,15-17,19H,9-14,18H2,1-4H3,(H2,34,35,36)
InChIKeyCKTQECCRBIDGEY-UHFFFAOYSA-N
XLogP5.54
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-amino-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-5-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidine-4,6-diamine
CID 140702516
tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 130449715
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine
CID 118962713
2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate
CID 118974946
2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6-methylpyrimidin-4-amine
CID 118962636
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrimidin-4-amine
CID 118962639
tert-butyl 4-[5-fluoro-2-(hydrazinecarbonyl)-3-pyridinyl]piperidine-1-carboxylate
CID 171092418
tert-butyl 4-[2-[(2,6-difluoro-4-methylphenoxy)methyl]phenyl]piperidine-1-carboxylate
CID 157496169
N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide
CID 137254613
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765
tert-butyl 4-(2-fluoro-5-methyl-3-pyridinyl)piperidine-1-carboxylate
CID 59505000
tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;ethane
CID 144686665

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-5-yl]piperidine-1-carboxylate (CID 130449801) is tert-butyl 4-[4-amino-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-5-yl]piperidine-1-carboxylate is COCCOc1cc(F)c(Cn2nc(-c3ncc(C4CCN(C(=O)OC(C)(C)C)CC4)c(N)n3)c3ccccc32)c(F)c1.
What is the InChIKey of tert-butyl 4-[4-amino-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is CKTQECCRBIDGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O4/c1-31(2,3)43-30(40)38-11-9-19(10-12-38)22-17-35-29(36-28(22)34)27-21-7-5-6-8-26(21)39(37-27)18-23-24(32)15-20(16-25(23)33)42-14-13-41-4/h5-8,15-17,19H,9-14,18H2,1-4H3,(H2,34,35,36).
What are the key properties of tert-butyl 4-[4-amino-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-amino-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 594.66 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 130449801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).