methyl 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate

C13H16FN5O3 — CID 138701464

IUPACmethyl 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate
SMILESCOC(=O)c1nn(C)c2ncnc(N[C@@H]3CC[C@H](F)[C@H]3O)c12
InChIInChI=1S/C13H16FN5O3/c1-19-12-8(9(18-19)13(21)22-2)11(15-5-16-12)17-7-4-3-6(14)10(7)20/h5-7,10,20H,3-4H2,1-2H3,(H,15,16,17)/t6-,7+,10+/m0/s1
InChIKeyDVBSYHXOWFKNCB-NYNCVSEMSA-N
MW309.30 g/mol
LogP0.42
Rot. Bonds3

About methyl 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate

methyl 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate (PubChem CID 138701464) has the molecular formula C13H16FN5O3 and a molecular weight of 309.30 g/mol. Its IUPAC name is methyl 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate
PubChem CID138701464
Molecular FormulaC13H16FN5O3
Molecular Weight309.30 g/mol
Exact Mass309.12
IUPAC Namemethyl 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate
SMILESCOC(=O)c1nn(C)c2ncnc(N[C@@H]3CC[C@H](F)[C@H]3O)c12
InChIInChI=1S/C13H16FN5O3/c1-19-12-8(9(18-19)13(21)22-2)11(15-5-16-12)17-7-4-3-6(14)10(7)20/h5-7,10,20H,3-4H2,1-2H3,(H,15,16,17)/t6-,7+,10+/m0/s1
InChIKeyDVBSYHXOWFKNCB-NYNCVSEMSA-N
XLogP0.42
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate?
The IUPAC name of methyl 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate (CID 138701464) is methyl 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate is COC(=O)c1nn(C)c2ncnc(N[C@@H]3CC[C@H](F)[C@H]3O)c12.
What is the InChIKey of methyl 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate?
The InChIKey is DVBSYHXOWFKNCB-NYNCVSEMSA-N. The full InChI is InChI=1S/C13H16FN5O3/c1-19-12-8(9(18-19)13(21)22-2)11(15-5-16-12)17-7-4-3-6(14)10(7)20/h5-7,10,20H,3-4H2,1-2H3,(H,15,16,17)/t6-,7+,10+/m0/s1.
What are the key properties of methyl 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate?
methyl 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate has a molecular weight of 309.30 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 138701464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).