2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C12H17BN4O2 — CID 175179905

IUPAC2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)OB(c2nc(N)c3cc[nH]c3n2)OC1(C)C
InChIInChI=1S/C12H17BN4O2/c1-11(2)12(3,4)19-13(18-11)10-16-8(14)7-5-6-15-9(7)17-10/h5-6H,1-4H3,(H3,14,15,16,17)
InChIKeyWACJJRLYKXFZQH-UHFFFAOYSA-N
MW260.11 g/mol
LogP0.84
Rot. Bonds1

About 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 175179905) has the molecular formula C12H17BN4O2 and a molecular weight of 260.11 g/mol. Its IUPAC name is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID175179905
Molecular FormulaC12H17BN4O2
Molecular Weight260.11 g/mol
Exact Mass260.14
IUPAC Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)OB(c2nc(N)c3cc[nH]c3n2)OC1(C)C
InChIInChI=1S/C12H17BN4O2/c1-11(2)12(3,4)19-13(18-11)10-16-8(14)7-5-6-15-9(7)17-10/h5-6H,1-4H3,(H3,14,15,16,17)
InChIKeyWACJJRLYKXFZQH-UHFFFAOYSA-N
XLogP0.84
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 123135391
4-amino-7H-pyrrolo[2,3-d]pyrimidine-2-sulfonic acid
CID 73012701
2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 144753975
2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 71122482
5-bromo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 159532855
7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
CID 22736352
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole
CID 46871349
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile
CID 46191824
2-[(2,6-difluorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 135336170
2,4-di(phenanthren-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine
CID 149264672
3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170807302
3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804044

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 175179905) is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CC1(C)OB(c2nc(N)c3cc[nH]c3n2)OC1(C)C.
What is the InChIKey of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WACJJRLYKXFZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BN4O2/c1-11(2)12(3,4)19-13(18-11)10-16-8(14)7-5-6-15-9(7)17-10/h5-6H,1-4H3,(H3,14,15,16,17).
What are the key properties of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 260.11 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 175179905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).