benzyl N-[3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C23H26BClN4O4 — CID 170813072

IUPACbenzyl N-[3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2c[nH]c3c(Cl)ncnc23)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C23H26BClN4O4/c1-22(2)23(3,4)33-24(32-22)17(10-16-11-26-19-18(16)28-14-29-20(19)25)12-27-21(30)31-13-15-8-6-5-7-9-15/h5-11,14,26H,12-13H2,1-4H3,(H,27,30)
InChIKeyUKPNYIXDBNDXQI-UHFFFAOYSA-N
MW468.75 g/mol
LogP4.55
Rot. Bonds6

About benzyl N-[3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

benzyl N-[3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170813072) has the molecular formula C23H26BClN4O4 and a molecular weight of 468.75 g/mol. Its IUPAC name is benzyl N-[3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170813072
Molecular FormulaC23H26BClN4O4
Molecular Weight468.75 g/mol
Exact Mass468.17
IUPAC Namebenzyl N-[3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2c[nH]c3c(Cl)ncnc23)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C23H26BClN4O4/c1-22(2)23(3,4)33-24(32-22)17(10-16-11-26-19-18(16)28-14-29-20(19)25)12-27-21(30)31-13-15-8-6-5-7-9-15/h5-11,14,26H,12-13H2,1-4H3,(H,27,30)
InChIKeyUKPNYIXDBNDXQI-UHFFFAOYSA-N
XLogP4.55
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.75
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate with MolForge

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Related Compounds

N-[3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808185
benzyl N-[3-(2,4-dichloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812526
benzyl N-[3-(5-bromo-2-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813792
benzyl N-[3-(2-chloro-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812456
benzyl N-[3-(2-chloroquinolin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813499
benzyl N-[3-(5-amino-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812260
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trifluorophenyl)prop-2-enyl]carbamate
CID 170812658
benzyl N-[3-(2-acetylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812793
benzyl N-[3-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813840
benzyl N-[3-(2-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813706
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 170813078
benzyl N-[3-(3-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812344

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170813072) is benzyl N-[3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2c[nH]c3c(Cl)ncnc23)CNC(=O)OCc2ccccc2)OC1(C)C.
What is the InChIKey of benzyl N-[3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is UKPNYIXDBNDXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BClN4O4/c1-22(2)23(3,4)33-24(32-22)17(10-16-11-26-19-18(16)28-14-29-20(19)25)12-27-21(30)31-13-15-8-6-5-7-9-15/h5-11,14,26H,12-13H2,1-4H3,(H,27,30).
What are the key properties of benzyl N-[3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
benzyl N-[3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 468.75 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170813072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).