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

C15H22BN5O3 — CID 170814658

IUPAC3-[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
SMILESCNCC(=Cc1[nH]nc2nc[nH]c(=O)c12)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H22BN5O3/c1-14(2)15(3,4)24-16(23-14)9(7-17-5)6-10-11-12(21-20-10)18-8-19-13(11)22/h6,8,17H,7H2,1-5H3,(H2,18,19,20,21,22)
InChIKeyPITXBNJREILOGN-UHFFFAOYSA-N
MW331.19 g/mol
LogP0.88
Rot. Bonds4

About 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

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 (PubChem CID 170814658) has the molecular formula C15H22BN5O3 and a molecular weight of 331.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID170814658
Molecular FormulaC15H22BN5O3
Molecular Weight331.19 g/mol
Exact Mass331.18
IUPAC Name3-[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
SMILESCNCC(=Cc1[nH]nc2nc[nH]c(=O)c12)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H22BN5O3/c1-14(2)15(3,4)24-16(23-14)9(7-17-5)6-10-11-12(21-20-10)18-8-19-13(11)22/h6,8,17H,7H2,1-5H3,(H2,18,19,20,21,22)
InChIKeyPITXBNJREILOGN-UHFFFAOYSA-N
XLogP0.88
TPSA104.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3H-quinazolin-4-one
CID 170815121
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
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
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
N-methyl-3-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170813876
N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808518
5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-2-amine
CID 170813926
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
3-(2,6-dimethylphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814031
2-[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetohydrazide
CID 170815255

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCC(=Cc1[nH]nc2nc[nH]c(=O)c12)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is PITXBNJREILOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN5O3/c1-14(2)15(3,4)24-16(23-14)9(7-17-5)6-10-11-12(21-20-10)18-8-19-13(11)22/h6,8,17H,7H2,1-5H3,(H2,18,19,20,21,22).
What are the key properties of 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?
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 has a molecular weight of 331.19 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170814658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).