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

C33H41ClF3N9O5 — CID 175241232

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC1(C(O)C(F)F)CCCN(C2(F)C(Cl)=NC(c3ccccn3)=CC2Cn2cnc3c(OC(N)=O)nc(C(C)(C)C)nc32)C1
InChIInChI=1S/C33H41ClF3N9O5/c1-30(2,3)27-42-24-21(25(43-27)50-28(38)48)40-17-45(24)15-18-14-20(19-10-7-8-12-39-19)41-26(34)33(18,37)46-13-9-11-32(16-46,22(47)23(35)36)44-29(49)51-31(4,5)6/h7-8,10,12,14,17-18,22-23,47H,9,11,13,15-16H2,1-6H3,(H2,38,48)(H,44,49)
InChIKeyZHDNBAKWFSBULB-UHFFFAOYSA-N
MW736.20 g/mol
LogP4.94
Rot. Bonds8

About 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

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 (PubChem CID 175241232) has the molecular formula C33H41ClF3N9O5 and a molecular weight of 736.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID175241232
Molecular FormulaC33H41ClF3N9O5
Molecular Weight736.20 g/mol
Exact Mass735.29
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC1(C(O)C(F)F)CCCN(C2(F)C(Cl)=NC(c3ccccn3)=CC2Cn2cnc3c(OC(N)=O)nc(C(C)(C)C)nc32)C1
InChIInChI=1S/C33H41ClF3N9O5/c1-30(2,3)27-42-24-21(25(43-27)50-28(38)48)40-17-45(24)15-18-14-20(19-10-7-8-12-39-19)41-26(34)33(18,37)46-13-9-11-32(16-46,22(47)23(35)36)44-29(49)51-31(4,5)6/h7-8,10,12,14,17-18,22-23,47H,9,11,13,15-16H2,1-6H3,(H2,38,48)(H,44,49)
InChIKeyZHDNBAKWFSBULB-UHFFFAOYSA-N
XLogP4.94
TPSA182.97 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.20
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC1(C(O)C(F)F)CCCN(C2(F)C(Cl)=NC(c3ccccn3)=CC2Cn2cnc3c(OC(N)=O)nc(C(C)(C)C)nc32)C1.
What is the InChIKey of 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?
The InChIKey is ZHDNBAKWFSBULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClF3N9O5/c1-30(2,3)27-42-24-21(25(43-27)50-28(38)48)40-17-45(24)15-18-14-20(19-10-7-8-12-39-19)41-26(34)33(18,37)46-13-9-11-32(16-46,22(47)23(35)36)44-29(49)51-31(4,5)6/h7-8,10,12,14,17-18,22-23,47H,9,11,13,15-16H2,1-6H3,(H2,38,48)(H,44,49).
What are the key properties of 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?
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 has a molecular weight of 736.20 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175241232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).