tert-butyl N-[9-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(6-methyl-2-pyridinyl)piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C40H45F2N9O6 — CID 156637867

IUPACtert-butyl N-[9-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(6-methyl-2-pyridinyl)piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOC(=O)NC1(c2cccc(C)n2)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)C1
InChIInChI=1S/C40H45F2N9O6/c1-24-11-9-12-31(47-24)40(48-35(52)55-8)15-10-16-49(21-40)30-19-43-29(25-13-14-27(41)28(42)17-25)18-26(30)20-50-23-46-32-33(50)44-22-45-34(32)51(36(53)56-38(2,3)4)37(54)57-39(5,6)7/h9,11-14,17-19,22-23H,10,15-16,20-21H2,1-8H3,(H,48,52)
InChIKeyFHGOSDAYQXVDBZ-UHFFFAOYSA-N
MW785.85 g/mol
LogP7.45
Rot. Bonds7

About tert-butyl N-[9-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(6-methyl-2-pyridinyl)piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[9-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(6-methyl-2-pyridinyl)piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 156637867) has the molecular formula C40H45F2N9O6 and a molecular weight of 785.85 g/mol. Its IUPAC name is tert-butyl N-[9-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(6-methyl-2-pyridinyl)piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(6-methyl-2-pyridinyl)piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID156637867
Molecular FormulaC40H45F2N9O6
Molecular Weight785.85 g/mol
Exact Mass785.35
IUPAC Nametert-butyl N-[9-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(6-methyl-2-pyridinyl)piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOC(=O)NC1(c2cccc(C)n2)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)C1
InChIInChI=1S/C40H45F2N9O6/c1-24-11-9-12-31(47-24)40(48-35(52)55-8)15-10-16-49(21-40)30-19-43-29(25-13-14-27(41)28(42)17-25)18-26(30)20-50-23-46-32-33(50)44-22-45-34(32)51(36(53)56-38(2,3)4)37(54)57-39(5,6)7/h9,11-14,17-19,22-23H,10,15-16,20-21H2,1-8H3,(H,48,52)
InChIKeyFHGOSDAYQXVDBZ-UHFFFAOYSA-N
XLogP7.45
TPSA166.79 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.85
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[9-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(6-methyl-2-pyridinyl)piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(6-methyl-2-pyridinyl)piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[9-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(6-methyl-2-pyridinyl)piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 156637867) is tert-butyl N-[9-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(6-methyl-2-pyridinyl)piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(6-methyl-2-pyridinyl)piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[9-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(6-methyl-2-pyridinyl)piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COC(=O)NC1(c2cccc(C)n2)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)C1.
What is the InChIKey of tert-butyl N-[9-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(6-methyl-2-pyridinyl)piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is FHGOSDAYQXVDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F2N9O6/c1-24-11-9-12-31(47-24)40(48-35(52)55-8)15-10-16-49(21-40)30-19-43-29(25-13-14-27(41)28(42)17-25)18-26(30)20-50-23-46-32-33(50)44-22-45-34(32)51(36(53)56-38(2,3)4)37(54)57-39(5,6)7/h9,11-14,17-19,22-23H,10,15-16,20-21H2,1-8H3,(H,48,52).
What are the key properties of tert-butyl N-[9-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(6-methyl-2-pyridinyl)piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[9-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(6-methyl-2-pyridinyl)piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 785.85 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(6-methyl-2-pyridinyl)piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 156637867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).