N-methyl-3-(7H-purin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

C15H22BN5O2 — CID 170814614

IUPACN-methyl-3-(7H-purin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCNCC(=Cc1ncnc2nc[nH]c12)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H22BN5O2/c1-14(2)15(3,4)23-16(22-14)10(7-17-5)6-11-12-13(20-8-18-11)21-9-19-12/h6,8-9,17H,7H2,1-5H3,(H,18,19,20,21)
InChIKeyAZWJFOMQUYIYBC-UHFFFAOYSA-N
MW315.19 g/mol
LogP1.59
Rot. Bonds4

About N-methyl-3-(7H-purin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

N-methyl-3-(7H-purin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (PubChem CID 170814614) has the molecular formula C15H22BN5O2 and a molecular weight of 315.19 g/mol. Its IUPAC name is N-methyl-3-(7H-purin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-methyl-3-(7H-purin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
PubChem CID170814614
Molecular FormulaC15H22BN5O2
Molecular Weight315.19 g/mol
Exact Mass315.19
IUPAC NameN-methyl-3-(7H-purin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCNCC(=Cc1ncnc2nc[nH]c12)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H22BN5O2/c1-14(2)15(3,4)23-16(22-14)10(7-17-5)6-11-12-13(20-8-18-11)21-9-19-12/h6,8-9,17H,7H2,1-5H3,(H,18,19,20,21)
InChIKeyAZWJFOMQUYIYBC-UHFFFAOYSA-N
XLogP1.59
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 170814658
3-(1H-imidazol-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170813860
3-(1H-benzimidazol-4-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814618
6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3H-quinazolin-4-one
CID 170815121
3-(5-bromopyrazin-2-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815372
3-(5-bromo-2-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815378
N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-en-1-amine
CID 170814308
5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carbaldehyde
CID 170813909
3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814617
5-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyridin-2-one
CID 170814238
3-(2-ethenylphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814027
4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzene-1,2-diol
CID 170814065

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(7H-purin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The IUPAC name of N-methyl-3-(7H-purin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (CID 170814614) is N-methyl-3-(7H-purin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.
What is the SMILES notation for N-methyl-3-(7H-purin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The canonical SMILES for N-methyl-3-(7H-purin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is CNCC(=Cc1ncnc2nc[nH]c12)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-methyl-3-(7H-purin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The InChIKey is AZWJFOMQUYIYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN5O2/c1-14(2)15(3,4)23-16(22-14)10(7-17-5)6-11-12-13(20-8-18-11)21-9-19-12/h6,8-9,17H,7H2,1-5H3,(H,18,19,20,21).
What are the key properties of N-methyl-3-(7H-purin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
N-methyl-3-(7H-purin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine has a molecular weight of 315.19 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(7H-purin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 170814614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).