methyl N-[1-[4-[(2-tert-butyl-6-carbamoyloxypurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate

C35H37F2N9O4 — CID 175241140

IUPACmethyl N-[1-[4-[(2-tert-butyl-6-carbamoyloxypurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate
SMILESCOC(=O)NC1(c2cccc(C)n2)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(OC(N)=O)nc(C(C)(C)C)nc32)C1
InChIInChI=1S/C35H37F2N9O4/c1-20-8-6-9-27(41-20)35(44-33(48)49-5)12-7-13-45(18-35)26-16-39-25(21-10-11-23(36)24(37)14-21)15-22(26)17-46-19-40-28-29(46)42-31(34(2,3)4)43-30(28)50-32(38)47/h6,8-11,14-16,19H,7,12-13,17-18H2,1-5H3,(H2,38,47)(H,44,48)
InChIKeyIILWRYNDHQLFFA-UHFFFAOYSA-N
MW685.74 g/mol
LogP5.52
Rot. Bonds7

About methyl N-[1-[4-[(2-tert-butyl-6-carbamoyloxypurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate

methyl N-[1-[4-[(2-tert-butyl-6-carbamoyloxypurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate (PubChem CID 175241140) has the molecular formula C35H37F2N9O4 and a molecular weight of 685.74 g/mol. Its IUPAC name is methyl N-[1-[4-[(2-tert-butyl-6-carbamoyloxypurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-[(2-tert-butyl-6-carbamoyloxypurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate
PubChem CID175241140
Molecular FormulaC35H37F2N9O4
Molecular Weight685.74 g/mol
Exact Mass685.29
IUPAC Namemethyl N-[1-[4-[(2-tert-butyl-6-carbamoyloxypurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate
SMILESCOC(=O)NC1(c2cccc(C)n2)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(OC(N)=O)nc(C(C)(C)C)nc32)C1
InChIInChI=1S/C35H37F2N9O4/c1-20-8-6-9-27(41-20)35(44-33(48)49-5)12-7-13-45(18-35)26-16-39-25(21-10-11-23(36)24(37)14-21)15-22(26)17-46-19-40-28-29(46)42-31(34(2,3)4)43-30(28)50-32(38)47/h6,8-11,14-16,19H,7,12-13,17-18H2,1-5H3,(H2,38,47)(H,44,48)
InChIKeyIILWRYNDHQLFFA-UHFFFAOYSA-N
XLogP5.52
TPSA163.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.74
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Related Compounds

methyl N-[1-[6-(3,4-difluorophenyl)-4-[hydroxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate
CID 176553471
9-[[5-[(3R)-3-amino-3-methylpiperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine
CID 167180587
N'-[9-[[5-[(3R)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]pentane-1,5-diamine
CID 176766600
tert-butyl N-[9-[[2-(3-fluoro-4-methoxyphenyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 156637858
1-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-amine
CID 176759119
[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] methyl carbonate
CID 176591402
tert-butyl N-[1-[4-[(2-tert-butyl-6-carbamoyloxypurin-9-yl)methyl]-2-chloro-3-fluoro-6-pyridin-2-yl-4H-pyridin-3-yl]-3-(2,2-difluoro-1-hydroxyethyl)piperidin-3-yl]carbamate
CID 175241232
[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl N-benzylcarbamate
CID 176591557
N-[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-2-phenylacetamide
CID 176591514
[4-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]methyl morpholine-4-carboxylate
CID 176591491
(1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 170601042
3-[[5-(3-amino-3-pyridin-2-ylpiperidin-1-yl)-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-amine
CID 174280872

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[(2-tert-butyl-6-carbamoyloxypurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate?
The IUPAC name of methyl N-[1-[4-[(2-tert-butyl-6-carbamoyloxypurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate (CID 175241140) is methyl N-[1-[4-[(2-tert-butyl-6-carbamoyloxypurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-[4-[(2-tert-butyl-6-carbamoyloxypurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate?
The canonical SMILES for methyl N-[1-[4-[(2-tert-butyl-6-carbamoyloxypurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate is COC(=O)NC1(c2cccc(C)n2)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(OC(N)=O)nc(C(C)(C)C)nc32)C1.
What is the InChIKey of methyl N-[1-[4-[(2-tert-butyl-6-carbamoyloxypurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate?
The InChIKey is IILWRYNDHQLFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N9O4/c1-20-8-6-9-27(41-20)35(44-33(48)49-5)12-7-13-45(18-35)26-16-39-25(21-10-11-23(36)24(37)14-21)15-22(26)17-46-19-40-28-29(46)42-31(34(2,3)4)43-30(28)50-32(38)47/h6,8-11,14-16,19H,7,12-13,17-18H2,1-5H3,(H2,38,47)(H,44,48).
What are the key properties of methyl N-[1-[4-[(2-tert-butyl-6-carbamoyloxypurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate?
methyl N-[1-[4-[(2-tert-butyl-6-carbamoyloxypurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate has a molecular weight of 685.74 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-[(2-tert-butyl-6-carbamoyloxypurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 175241140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).