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

C12H14FN5O3 — CID 138701466

IUPAC4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c(N[C@@H]3CC[C@H](F)[C@H]3O)ncnc21
InChIInChI=1S/C12H14FN5O3/c1-18-11-7(8(17-18)12(20)21)10(14-4-15-11)16-6-3-2-5(13)9(6)19/h4-6,9,19H,2-3H2,1H3,(H,20,21)(H,14,15,16)/t5-,6+,9+/m0/s1
InChIKeyWBCSOPGJPNZSHM-CCGCGBOQSA-N
MW295.27 g/mol
LogP0.33
Rot. Bonds3

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

4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylic acid (PubChem CID 138701466) has the molecular formula C12H14FN5O3 and a molecular weight of 295.27 g/mol. Its IUPAC name is 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylic acid
PubChem CID138701466
Molecular FormulaC12H14FN5O3
Molecular Weight295.27 g/mol
Exact Mass295.11
IUPAC Name4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c(N[C@@H]3CC[C@H](F)[C@H]3O)ncnc21
InChIInChI=1S/C12H14FN5O3/c1-18-11-7(8(17-18)12(20)21)10(14-4-15-11)16-6-3-2-5(13)9(6)19/h4-6,9,19H,2-3H2,1H3,(H,20,21)(H,14,15,16)/t5-,6+,9+/m0/s1
InChIKeyWBCSOPGJPNZSHM-CCGCGBOQSA-N
XLogP0.33
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylic acid?
The IUPAC name of 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylic acid (CID 138701466) is 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylic acid?
The canonical SMILES for 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylic acid is Cn1nc(C(=O)O)c2c(N[C@@H]3CC[C@H](F)[C@H]3O)ncnc21.
What is the InChIKey of 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylic acid?
The InChIKey is WBCSOPGJPNZSHM-CCGCGBOQSA-N. The full InChI is InChI=1S/C12H14FN5O3/c1-18-11-7(8(17-18)12(20)21)10(14-4-15-11)16-6-3-2-5(13)9(6)19/h4-6,9,19H,2-3H2,1H3,(H,20,21)(H,14,15,16)/t5-,6+,9+/m0/s1.
What are the key properties of 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylic acid?
4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylic acid has a molecular weight of 295.27 g/mol, XLogP of 0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 138701466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).