2,2-difluoro-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol

C9H11F2N5O — CID 104858552

IUPAC2,2-difluoro-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol
SMILESCn1ncc2c(NCC(F)(F)CO)ncnc21
InChIInChI=1S/C9H11F2N5O/c1-16-8-6(2-15-16)7(13-5-14-8)12-3-9(10,11)4-17/h2,5,17H,3-4H2,1H3,(H,12,13,14)
InChIKeyITABOCLRBNMAES-UHFFFAOYSA-N
MW243.22 g/mol
LogP0.40
Rot. Bonds4

About 2,2-difluoro-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol

2,2-difluoro-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol (PubChem CID 104858552) has the molecular formula C9H11F2N5O and a molecular weight of 243.22 g/mol. Its IUPAC name is 2,2-difluoro-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol
PubChem CID104858552
Molecular FormulaC9H11F2N5O
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name2,2-difluoro-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol
SMILESCn1ncc2c(NCC(F)(F)CO)ncnc21
InChIInChI=1S/C9H11F2N5O/c1-16-8-6(2-15-16)7(13-5-14-8)12-3-9(10,11)4-17/h2,5,17H,3-4H2,1H3,(H,12,13,14)
InChIKeyITABOCLRBNMAES-UHFFFAOYSA-N
XLogP0.40
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,2-difluoro-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol with MolForge

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Related Compounds

N-(2,2-dimethoxyethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 7197187
N-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 219754
1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24864305
6-Chloro-n,1-dimethyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CID 220780
3-[(1-Methyl-4-piperidylpyrazolo[5,4-d]pyrimidin-6-yl)amino]propan-1-ol
CID 7216388
2-[(6-Chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol
CID 227483
3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-1-propanol
CID 237116
N,1-dimethyl-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 219753
1-methyl-N-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 221090
1,6-Dimethyl-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 221093
3-(4-Amino-pyrazolo[3,4-d]pyrimidin-1-yl)-propionic acid
CID 21587661
2-{4-amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl}ethan-1-ol
CID 219877

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol (CID 104858552) is 2,2-difluoro-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol is Cn1ncc2c(NCC(F)(F)CO)ncnc21.
What is the InChIKey of 2,2-difluoro-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol?
The InChIKey is ITABOCLRBNMAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N5O/c1-16-8-6(2-15-16)7(13-5-14-8)12-3-9(10,11)4-17/h2,5,17H,3-4H2,1H3,(H,12,13,14).
What are the key properties of 2,2-difluoro-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol?
2,2-difluoro-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol has a molecular weight of 243.22 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol is sourced from PubChem (CID 104858552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).