tert-butyl N-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethyl]carbamate

C32H33F2N7O4 — CID 86732469

IUPACtert-butyl N-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethyl]carbamate
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCCNC(=O)OC(C)(C)C)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C32H33F2N7O4/c1-5-43-21-16-24(33)23(25(34)17-21)19-41-26-9-7-6-8-22(26)28(40-41)30-37-18-27(29(39-30)38-20-10-12-35-13-11-20)44-15-14-36-31(42)45-32(2,3)4/h6-13,16-18H,5,14-15,19H2,1-4H3,(H,36,42)(H,35,37,38,39)
InChIKeyCRVRDHNUDKQGCW-UHFFFAOYSA-N
MW617.66 g/mol
LogP6.26
Rot. Bonds11

About tert-butyl N-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethyl]carbamate

tert-butyl N-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethyl]carbamate (PubChem CID 86732469) has the molecular formula C32H33F2N7O4 and a molecular weight of 617.66 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethyl]carbamate
PubChem CID86732469
Molecular FormulaC32H33F2N7O4
Molecular Weight617.66 g/mol
Exact Mass617.26
IUPAC Nametert-butyl N-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethyl]carbamate
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCCNC(=O)OC(C)(C)C)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C32H33F2N7O4/c1-5-43-21-16-24(33)23(25(34)17-21)19-41-26-9-7-6-8-22(26)28(40-41)30-37-18-27(29(39-30)38-20-10-12-35-13-11-20)44-15-14-36-31(42)45-32(2,3)4/h6-13,16-18H,5,14-15,19H2,1-4H3,(H,36,42)(H,35,37,38,39)
InChIKeyCRVRDHNUDKQGCW-UHFFFAOYSA-N
XLogP6.26
TPSA125.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.66
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethyl]carbamate (CID 86732469) is tert-butyl N-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethyl]carbamate is CCOc1cc(F)c(Cn2nc(-c3ncc(OCCNC(=O)OC(C)(C)C)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of tert-butyl N-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethyl]carbamate?
The InChIKey is CRVRDHNUDKQGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N7O4/c1-5-43-21-16-24(33)23(25(34)17-21)19-41-26-9-7-6-8-22(26)28(40-41)30-37-18-27(29(39-30)38-20-10-12-35-13-11-20)44-15-14-36-31(42)45-32(2,3)4/h6-13,16-18H,5,14-15,19H2,1-4H3,(H,36,42)(H,35,37,38,39).
What are the key properties of tert-butyl N-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethyl]carbamate?
tert-butyl N-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethyl]carbamate has a molecular weight of 617.66 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethyl]carbamate is sourced from PubChem (CID 86732469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).