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

C17H22BClN4O3 — CID 170808185

IUPACN-[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
SMILESCC(=O)NCC(=Cc1c[nH]c2c(Cl)ncnc12)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H22BClN4O3/c1-10(24)20-8-12(18-25-16(2,3)17(4,5)26-18)6-11-7-21-14-13(11)22-9-23-15(14)19/h6-7,9,21H,8H2,1-5H3,(H,20,24)
InChIKeyDQYYGELHIBXKBL-UHFFFAOYSA-N
MW376.65 g/mol
LogP2.76
Rot. Bonds4

About 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

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 (PubChem CID 170808185) has the molecular formula C17H22BClN4O3 and a molecular weight of 376.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID170808185
Molecular FormulaC17H22BClN4O3
Molecular Weight376.65 g/mol
Exact Mass376.15
IUPAC NameN-[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
SMILESCC(=O)NCC(=Cc1c[nH]c2c(Cl)ncnc12)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H22BClN4O3/c1-10(24)20-8-12(18-25-16(2,3)17(4,5)26-18)6-11-7-21-14-13(11)22-9-23-15(14)19/h6-7,9,21H,8H2,1-5H3,(H,20,24)
InChIKeyDQYYGELHIBXKBL-UHFFFAOYSA-N
XLogP2.76
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.65
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807722
N-[3-(5-chloropyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808857
N-[3-(5-chloro-2-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808906
N-[3-(2,4-dichloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807711
N-[3-(5-amino-6-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807600
N-[3-(2,6-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808909
N-[3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807527
N-[3-(1,3-dimethylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807405
N-[3-[2-chloro-5-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807859
N-[3-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807382
N-[3-(2,6-dimethyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807694

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NCC(=Cc1c[nH]c2c(Cl)ncnc12)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is DQYYGELHIBXKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BClN4O3/c1-10(24)20-8-12(18-25-16(2,3)17(4,5)26-18)6-11-7-21-14-13(11)22-9-23-15(14)19/h6-7,9,21H,8H2,1-5H3,(H,20,24).
What are the key properties of 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?
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 has a molecular weight of 376.65 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170808185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).