tert-butyl N-[9-[5-[3-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(3,4-difluorophenyl)pyridine-4-carbonyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C39H46F4N8O7 — CID 166564320

IUPACtert-butyl N-[9-[5-[3-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(3,4-difluorophenyl)pyridine-4-carbonyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CC(F)F)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2C(=O)n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)C1
InChIInChI=1S/C39H46F4N8O7/c1-36(2,3)56-33(53)48-39(17-28(42)43)13-10-14-49(19-39)27-18-44-26(22-11-12-24(40)25(41)15-22)16-23(27)32(52)50-21-47-29-30(50)45-20-46-31(29)51(34(54)57-37(4,5)6)35(55)58-38(7,8)9/h11-12,15-16,18,20-21,28H,10,13-14,17,19H2,1-9H3,(H,48,53)
InChIKeyYPIZWMOMSVSMCL-UHFFFAOYSA-N
MW814.84 g/mol
LogP8.05
Rot. Bonds7

About tert-butyl N-[9-[5-[3-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(3,4-difluorophenyl)pyridine-4-carbonyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[9-[5-[3-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(3,4-difluorophenyl)pyridine-4-carbonyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 166564320) has the molecular formula C39H46F4N8O7 and a molecular weight of 814.84 g/mol. Its IUPAC name is tert-butyl N-[9-[5-[3-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(3,4-difluorophenyl)pyridine-4-carbonyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[5-[3-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(3,4-difluorophenyl)pyridine-4-carbonyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID166564320
Molecular FormulaC39H46F4N8O7
Molecular Weight814.84 g/mol
Exact Mass814.34
IUPAC Nametert-butyl N-[9-[5-[3-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(3,4-difluorophenyl)pyridine-4-carbonyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CC(F)F)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2C(=O)n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)C1
InChIInChI=1S/C39H46F4N8O7/c1-36(2,3)56-33(53)48-39(17-28(42)43)13-10-14-49(19-39)27-18-44-26(22-11-12-24(40)25(41)15-22)16-23(27)32(52)50-21-47-29-30(50)45-20-46-31(29)51(34(54)57-37(4,5)6)35(55)58-38(7,8)9/h11-12,15-16,18,20-21,28H,10,13-14,17,19H2,1-9H3,(H,48,53)
InChIKeyYPIZWMOMSVSMCL-UHFFFAOYSA-N
XLogP8.05
TPSA170.97 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.84
LogP ≤ 58.05
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-[5-[3-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(3,4-difluorophenyl)pyridine-4-carbonyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

4-[8-Azanyl-3-[(3~{r})-1-(3-Methyloxetan-3-Yl)carbonylpiperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71222614
4-[8-Azanyl-3-[(3~{r},6~{s})-1-Cyclopropylcarbonyl-6-Methyl-Piperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-3-Fluoranyl-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71226367
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid (2-phenyl-imidazo[1,2-a]pyrimidin-7-yl)-amide
CID 53468024
N-(4-{5-[3-(Acetylamino)phenyl]-2-(2-Aminopyridin-3-Yl)-3h-Imidazo[4,5-B]pyridin-3-Yl}benzyl)-3-Fluorobenzamide
CID 56965952
7-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
CID 70116605
US9718828, Example, 398
CID 71225940
US9718828, Example, 397
CID 71226110
(R)-4-(8-amino-3-(1-(3-methyloxetane-3-carbonyl)piperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl)-3-fluoro-N-(4-(trifluoromethyl)-pyridin-2-yl)benzamide
CID 71226207
US9718828, Example, 486
CID 71226521
US9718828, Example, 395
CID 71226620
US9718828, Example, 480
CID 71226635
US9718828, Example, 575
CID 71226944

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[5-[3-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(3,4-difluorophenyl)pyridine-4-carbonyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[9-[5-[3-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(3,4-difluorophenyl)pyridine-4-carbonyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 166564320) is tert-butyl N-[9-[5-[3-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(3,4-difluorophenyl)pyridine-4-carbonyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[5-[3-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(3,4-difluorophenyl)pyridine-4-carbonyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[9-[5-[3-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(3,4-difluorophenyl)pyridine-4-carbonyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)NC1(CC(F)F)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2C(=O)n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)C1.
What is the InChIKey of tert-butyl N-[9-[5-[3-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(3,4-difluorophenyl)pyridine-4-carbonyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is YPIZWMOMSVSMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F4N8O7/c1-36(2,3)56-33(53)48-39(17-28(42)43)13-10-14-49(19-39)27-18-44-26(22-11-12-24(40)25(41)15-22)16-23(27)32(52)50-21-47-29-30(50)45-20-46-31(29)51(34(54)57-37(4,5)6)35(55)58-38(7,8)9/h11-12,15-16,18,20-21,28H,10,13-14,17,19H2,1-9H3,(H,48,53).
What are the key properties of tert-butyl N-[9-[5-[3-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(3,4-difluorophenyl)pyridine-4-carbonyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[9-[5-[3-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(3,4-difluorophenyl)pyridine-4-carbonyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 814.84 g/mol, XLogP of 8.05, 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-[5-[3-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(3,4-difluorophenyl)pyridine-4-carbonyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 166564320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).