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

C15H22BN5O2 — CID 170807303

IUPAC5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)OB(C(=Cc2c[nH]c3ncnc(N)c23)CN)OC1(C)C
InChIInChI=1S/C15H22BN5O2/c1-14(2)15(3,4)23-16(22-14)10(6-17)5-9-7-19-13-11(9)12(18)20-8-21-13/h5,7-8H,6,17H2,1-4H3,(H3,18,19,20,21)
InChIKeyVKTOTPMEQQNYNL-UHFFFAOYSA-N
MW315.19 g/mol
LogP1.51
Rot. Bonds3

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

5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 170807303) has the molecular formula C15H22BN5O2 and a molecular weight of 315.19 g/mol. Its IUPAC name is 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID170807303
Molecular FormulaC15H22BN5O2
Molecular Weight315.19 g/mol
Exact Mass315.19
IUPAC Name5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)OB(C(=Cc2c[nH]c3ncnc(N)c23)CN)OC1(C)C
InChIInChI=1S/C15H22BN5O2/c1-14(2)15(3,4)23-16(22-14)10(6-17)5-9-7-19-13-11(9)12(18)20-8-21-13/h5,7-8H,6,17H2,1-4H3,(H3,18,19,20,21)
InChIKeyVKTOTPMEQQNYNL-UHFFFAOYSA-N
XLogP1.51
TPSA112.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810561
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyrimidin-4-amine
CID 170806124
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-(2-methyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805818
3-(2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805757
3-(5-methyl-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805730
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylpyridin-2-amine
CID 170805980
4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-fluoroaniline
CID 170806022
[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-pyridinyl]methanol
CID 170806100
S-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805676
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyaniline
CID 170806433
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-amine
CID 170806700

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 170807303) is 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CC1(C)OB(C(=Cc2c[nH]c3ncnc(N)c23)CN)OC1(C)C.
What is the InChIKey of 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VKTOTPMEQQNYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN5O2/c1-14(2)15(3,4)23-16(22-14)10(6-17)5-9-7-19-13-11(9)12(18)20-8-21-13/h5,7-8H,6,17H2,1-4H3,(H3,18,19,20,21).
What are the key properties of 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 315.19 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170807303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).