3-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine

C16H17FN10 — CID 67331217

IUPAC3-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESC[C@@H](c1ncc(F)cn1)c1nn(C)c2nc(N)nc(Nc3cn(C)cn3)c12
InChIInChI=1S/C16H17FN10/c1-8(13-19-4-9(17)5-20-13)12-11-14(22-10-6-26(2)7-21-10)23-16(18)24-15(11)27(3)25-12/h4-8H,1-3H3,(H3,18,22,23,24)/t8-/m1/s1
InChIKeyXJEOSADXWVAKHT-MRVPVSSYSA-N
MW368.38 g/mol
LogP1.50
Rot. Bonds4

About 3-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine

3-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 67331217) has the molecular formula C16H17FN10 and a molecular weight of 368.38 g/mol. Its IUPAC name is 3-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name3-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID67331217
Molecular FormulaC16H17FN10
Molecular Weight368.38 g/mol
Exact Mass368.16
IUPAC Name3-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESC[C@@H](c1ncc(F)cn1)c1nn(C)c2nc(N)nc(Nc3cn(C)cn3)c12
InChIInChI=1S/C16H17FN10/c1-8(13-19-4-9(17)5-20-13)12-11-14(22-10-6-26(2)7-21-10)23-16(18)24-15(11)27(3)25-12/h4-8H,1-3H3,(H3,18,22,23,24)/t8-/m1/s1
InChIKeyXJEOSADXWVAKHT-MRVPVSSYSA-N
XLogP1.50
TPSA125.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine with MolForge

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Related Compounds

Adipiplon
CID 11198924
1-cyclopentyl-3-(H-imidazo[1,2-a]pyridin-7-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905148
US9670208, Example 115
CID 118216704
US10399985, Example 26
CID 118288254
3-(Imidazo[1,2-a]pyridin-6-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine
CID 53261691
N-ethyl-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 53321363
3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1-methylpyrazol-3-yl)-6-pyrimidin-5-ylimidazo[1,2-a]pyridin-2-amine
CID 62706471
3-[2-[(3-fluoro-2-pyridyl)amino]pyrimidin-5-yl]-N-(2-pyrrolidin-1-ylethyl)imidazo[1,2-b]pyridazin-6-amine
CID 66551513
1-(4-Fluorophenyl)-4-(1-methyl-1H-imidazol-5-yl)-1H-pyrazolo[3,4-b]pyridine
CID 69622882
4-(3-Methylimidazol-4-yl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine
CID 74767448
[2-(4-Fluoro-phenyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-7-yl]-(3-imidazol-1-yl-propyl)-amine
CID 651844
2-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3229919

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 3-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 67331217) is 3-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 3-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 3-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine is C[C@@H](c1ncc(F)cn1)c1nn(C)c2nc(N)nc(Nc3cn(C)cn3)c12.
What is the InChIKey of 3-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is XJEOSADXWVAKHT-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H17FN10/c1-8(13-19-4-9(17)5-20-13)12-11-14(22-10-6-26(2)7-21-10)23-16(18)24-15(11)27(3)25-12/h4-8H,1-3H3,(H3,18,22,23,24)/t8-/m1/s1.
What are the key properties of 3-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
3-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 368.38 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 67331217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).