tert-butyl N-[(2S)-1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[(2-methylpyrimidin-4-yl)amino]pyrimidin-5-yl]oxypropan-2-yl]carbamate

C33H36F2N8O4 — CID 118972024

IUPACtert-butyl N-[(2S)-1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[(2-methylpyrimidin-4-yl)amino]pyrimidin-5-yl]oxypropan-2-yl]carbamate
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC[C@H](C)NC(=O)OC(C)(C)C)c(Nc4ccnc(C)n4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C33H36F2N8O4/c1-7-45-21-14-24(34)23(25(35)15-21)17-43-26-11-9-8-10-22(26)29(42-43)31-37-16-27(30(41-31)40-28-12-13-36-20(3)39-28)46-18-19(2)38-32(44)47-33(4,5)6/h8-16,19H,7,17-18H2,1-6H3,(H,38,44)(H,36,37,39,40,41)/t19-/m0/s1
InChIKeyAWRUKLIFNIRPAB-IBGZPJMESA-N
MW646.70 g/mol
LogP6.35
Rot. Bonds11

About tert-butyl N-[(2S)-1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[(2-methylpyrimidin-4-yl)amino]pyrimidin-5-yl]oxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[(2-methylpyrimidin-4-yl)amino]pyrimidin-5-yl]oxypropan-2-yl]carbamate (PubChem CID 118972024) has the molecular formula C33H36F2N8O4 and a molecular weight of 646.70 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[(2-methylpyrimidin-4-yl)amino]pyrimidin-5-yl]oxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[(2-methylpyrimidin-4-yl)amino]pyrimidin-5-yl]oxypropan-2-yl]carbamate
PubChem CID118972024
Molecular FormulaC33H36F2N8O4
Molecular Weight646.70 g/mol
Exact Mass646.28
IUPAC Nametert-butyl N-[(2S)-1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[(2-methylpyrimidin-4-yl)amino]pyrimidin-5-yl]oxypropan-2-yl]carbamate
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC[C@H](C)NC(=O)OC(C)(C)C)c(Nc4ccnc(C)n4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C33H36F2N8O4/c1-7-45-21-14-24(34)23(25(35)15-21)17-43-26-11-9-8-10-22(26)29(42-43)31-37-16-27(30(41-31)40-28-12-13-36-20(3)39-28)46-18-19(2)38-32(44)47-33(4,5)6/h8-16,19H,7,17-18H2,1-6H3,(H,38,44)(H,36,37,39,40,41)/t19-/m0/s1
InChIKeyAWRUKLIFNIRPAB-IBGZPJMESA-N
XLogP6.35
TPSA138.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.70
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-5-methoxy-N-(2-methylpyrimidin-4-yl)pyrimidin-4-amine
CID 130430033
3-[4-[(2,5-dimethyl-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate
CID 118975374
N-[4-[[2-[1-[(4-ethoxy-2-fluoro-6-methylphenyl)methyl]indazol-3-yl]-5-(3-hydroxypropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide
CID 145043647
1-[4-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one
CID 158191378
2-[3,5-difluoro-4-[[3-[4-[(2-fluoro-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate
CID 140811159
1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one
CID 158548817
4-[4-[(3-chloro-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxybutanoic acid
CID 118960968
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine
CID 86268107
2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-1-(3-fluoroazetidin-1-yl)ethanone
CID 89487470
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfonylethoxy)-N-pyridin-4-ylpyrimidin-4-amine
CID 71554403
4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile
CID 89487388
2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate
CID 130466221

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[(2-methylpyrimidin-4-yl)amino]pyrimidin-5-yl]oxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[(2-methylpyrimidin-4-yl)amino]pyrimidin-5-yl]oxypropan-2-yl]carbamate (CID 118972024) is tert-butyl N-[(2S)-1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[(2-methylpyrimidin-4-yl)amino]pyrimidin-5-yl]oxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[(2-methylpyrimidin-4-yl)amino]pyrimidin-5-yl]oxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[(2-methylpyrimidin-4-yl)amino]pyrimidin-5-yl]oxypropan-2-yl]carbamate is CCOc1cc(F)c(Cn2nc(-c3ncc(OC[C@H](C)NC(=O)OC(C)(C)C)c(Nc4ccnc(C)n4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[(2-methylpyrimidin-4-yl)amino]pyrimidin-5-yl]oxypropan-2-yl]carbamate?
The InChIKey is AWRUKLIFNIRPAB-IBGZPJMESA-N. The full InChI is InChI=1S/C33H36F2N8O4/c1-7-45-21-14-24(34)23(25(35)15-21)17-43-26-11-9-8-10-22(26)29(42-43)31-37-16-27(30(41-31)40-28-12-13-36-20(3)39-28)46-18-19(2)38-32(44)47-33(4,5)6/h8-16,19H,7,17-18H2,1-6H3,(H,38,44)(H,36,37,39,40,41)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[(2-methylpyrimidin-4-yl)amino]pyrimidin-5-yl]oxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[(2-methylpyrimidin-4-yl)amino]pyrimidin-5-yl]oxypropan-2-yl]carbamate has a molecular weight of 646.70 g/mol, XLogP of 6.35, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[(2-methylpyrimidin-4-yl)amino]pyrimidin-5-yl]oxypropan-2-yl]carbamate is sourced from PubChem (CID 118972024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).