tris[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] phosphate

C81H81F6N18O13P — CID 122621501

IUPACtris[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] phosphate
SMILESC[C@@H]1CN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5ccccc5OC(F)F)c4c3)cn2)CCN1C(=O)COP(=O)(OCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5ccccc5OC(F)F)c4c3)cn2)C[C@H]1C)OCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5ccccc5OC(F)F)c4c3)cn2)C[C@H]1C
InChIInChI=1S/C81H81F6N18O13P/c1-49-40-97(79-88-34-58(35-89-79)52-19-22-61-64(31-52)103(94(4)73(61)109)43-55-13-7-10-16-67(55)116-76(82)83)25-28-100(49)70(106)46-113-119(112,114-47-71(107)101-29-26-98(41-50(101)2)80-90-36-59(37-91-80)53-20-23-62-65(32-53)104(95(5)74(62)110)44-56-14-8-11-17-68(56)117-77(84)85)115-48-72(108)102-30-27-99(42-51(102)3)81-92-38-60(39-93-81)54-21-24-63-66(33-54)105(96(6)75(63)111)45-57-15-9-12-18-69(57)118-78(86)87/h7-24,31-39,49-51,76-78H,25-30,40-48H2,1-6H3/t49-,50-,51-/m1/s1
InChIKeyONPCCAZHCVVOCL-NPGPNXQJSA-N
MW1659.61 g/mol
LogP9.64
Rot. Bonds27

About tris[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] phosphate

tris[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] phosphate (PubChem CID 122621501) has the molecular formula C81H81F6N18O13P and a molecular weight of 1659.61 g/mol. Its IUPAC name is tris[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] phosphate.

Molecular Properties

Compound Nametris[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] phosphate
PubChem CID122621501
Molecular FormulaC81H81F6N18O13P
Molecular Weight1659.61 g/mol
Exact Mass1658.59
IUPAC Nametris[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] phosphate
SMILESC[C@@H]1CN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5ccccc5OC(F)F)c4c3)cn2)CCN1C(=O)COP(=O)(OCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5ccccc5OC(F)F)c4c3)cn2)C[C@H]1C)OCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5ccccc5OC(F)F)c4c3)cn2)C[C@H]1C
InChIInChI=1S/C81H81F6N18O13P/c1-49-40-97(79-88-34-58(35-89-79)52-19-22-61-64(31-52)103(94(4)73(61)109)43-55-13-7-10-16-67(55)116-76(82)83)25-28-100(49)70(106)46-113-119(112,114-47-71(107)101-29-26-98(41-50(101)2)80-90-36-59(37-91-80)53-20-23-62-65(32-53)104(95(5)74(62)110)44-56-14-8-11-17-68(56)117-77(84)85)115-48-72(108)102-30-27-99(42-51(102)3)81-92-38-60(39-93-81)54-21-24-63-66(33-54)105(96(6)75(63)111)45-57-15-9-12-18-69(57)118-78(86)87/h7-24,31-39,49-51,76-78H,25-30,40-48H2,1-6H3/t49-,50-,51-/m1/s1
InChIKeyONPCCAZHCVVOCL-NPGPNXQJSA-N
XLogP9.64
TPSA301.23 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001659.61
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] phosphate?
The IUPAC name of tris[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] phosphate (CID 122621501) is tris[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] phosphate.
What is the SMILES notation for tris[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] phosphate?
The canonical SMILES for tris[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] phosphate is C[C@@H]1CN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5ccccc5OC(F)F)c4c3)cn2)CCN1C(=O)COP(=O)(OCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5ccccc5OC(F)F)c4c3)cn2)C[C@H]1C)OCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5ccccc5OC(F)F)c4c3)cn2)C[C@H]1C.
What is the InChIKey of tris[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] phosphate?
The InChIKey is ONPCCAZHCVVOCL-NPGPNXQJSA-N. The full InChI is InChI=1S/C81H81F6N18O13P/c1-49-40-97(79-88-34-58(35-89-79)52-19-22-61-64(31-52)103(94(4)73(61)109)43-55-13-7-10-16-67(55)116-76(82)83)25-28-100(49)70(106)46-113-119(112,114-47-71(107)101-29-26-98(41-50(101)2)80-90-36-59(37-91-80)53-20-23-62-65(32-53)104(95(5)74(62)110)44-56-14-8-11-17-68(56)117-77(84)85)115-48-72(108)102-30-27-99(42-51(102)3)81-92-38-60(39-93-81)54-21-24-63-66(33-54)105(96(6)75(63)111)45-57-15-9-12-18-69(57)118-78(86)87/h7-24,31-39,49-51,76-78H,25-30,40-48H2,1-6H3/t49-,50-,51-/m1/s1.
What are the key properties of tris[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] phosphate?
tris[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] phosphate has a molecular weight of 1659.61 g/mol, XLogP of 9.64, 27 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] phosphate is sourced from PubChem (CID 122621501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).