[4-[[(1,5-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid;prop-2-ynylbenzene

C23H24BN5O2 — CID 165130525

IUPAC[4-[[(1,5-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid;prop-2-ynylbenzene
SMILESC#CCc1ccccc1.Cc1nc(NCc2ccc(B(O)O)cc2)c2c(cnn2C)n1
InChIInChI=1S/C14H16BN5O2.C9H8/c1-9-18-12-8-17-20(2)13(12)14(19-9)16-7-10-3-5-11(6-4-10)15(21)22;1-2-6-9-7-4-3-5-8-9/h3-6,8,21-22H,7H2,1-2H3,(H,16,18,19);1,3-5,7-8H,6H2
InChIKeyJZZJBTFJSKXSCR-UHFFFAOYSA-N
MW413.29 g/mol
LogP1.83
Rot. Bonds5

About [4-[[(1,5-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid;prop-2-ynylbenzene

[4-[[(1,5-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid;prop-2-ynylbenzene (PubChem CID 165130525) has the molecular formula C23H24BN5O2 and a molecular weight of 413.29 g/mol. Its IUPAC name is [4-[[(1,5-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid;prop-2-ynylbenzene.

Molecular Properties

Compound Name[4-[[(1,5-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid;prop-2-ynylbenzene
PubChem CID165130525
Molecular FormulaC23H24BN5O2
Molecular Weight413.29 g/mol
Exact Mass413.20
IUPAC Name[4-[[(1,5-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid;prop-2-ynylbenzene
SMILESC#CCc1ccccc1.Cc1nc(NCc2ccc(B(O)O)cc2)c2c(cnn2C)n1
InChIInChI=1S/C14H16BN5O2.C9H8/c1-9-18-12-8-17-20(2)13(12)14(19-9)16-7-10-3-5-11(6-4-10)15(21)22;1-2-6-9-7-4-3-5-8-9/h3-6,8,21-22H,7H2,1-2H3,(H,16,18,19);1,3-5,7-8H,6H2
InChIKeyJZZJBTFJSKXSCR-UHFFFAOYSA-N
XLogP1.83
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid
CID 165130507
N-benzyl-1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-amine
CID 39893304
[6-(benzylamino)-3-pyridinyl]boronic acid
CID 118734755
4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 7216335
N-[(3-fluorophenyl)methyl]-2-methylquinazolin-4-amine
CID 69221219
1,6-dimethyl-N-(pyridin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 166185839
ethane;1,5,7-trimethylpyrazolo[4,3-d]pyrimidine
CID 163275069
N-benzyl-1,2-dimethylpyrrolo[2,3-c]pyridin-7-amine
CID 67422882
N-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine
CID 167783864
3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]propan-1-ol
CID 126585719
N-benzyl-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 71516728
5-[(3-chloro-4-methylphenyl)methylamino]-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606746

Frequently Asked Questions

What is the IUPAC name of [4-[[(1,5-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid;prop-2-ynylbenzene?
The IUPAC name of [4-[[(1,5-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid;prop-2-ynylbenzene (CID 165130525) is [4-[[(1,5-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid;prop-2-ynylbenzene.
What is the SMILES notation for [4-[[(1,5-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid;prop-2-ynylbenzene?
The canonical SMILES for [4-[[(1,5-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid;prop-2-ynylbenzene is C#CCc1ccccc1.Cc1nc(NCc2ccc(B(O)O)cc2)c2c(cnn2C)n1.
What is the InChIKey of [4-[[(1,5-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid;prop-2-ynylbenzene?
The InChIKey is JZZJBTFJSKXSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BN5O2.C9H8/c1-9-18-12-8-17-20(2)13(12)14(19-9)16-7-10-3-5-11(6-4-10)15(21)22;1-2-6-9-7-4-3-5-8-9/h3-6,8,21-22H,7H2,1-2H3,(H,16,18,19);1,3-5,7-8H,6H2.
What are the key properties of [4-[[(1,5-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid;prop-2-ynylbenzene?
[4-[[(1,5-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid;prop-2-ynylbenzene has a molecular weight of 413.29 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1,5-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid;prop-2-ynylbenzene is sourced from PubChem (CID 165130525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).