2-[(1R,3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]acetic acid

C13H16IN5O2 — CID 154996492

IUPAC2-[(1R,3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]acetic acid
SMILESNc1ncnc2c1c(I)nn2[C@@H]1CCC[C@@H](CC(=O)O)C1
InChIInChI=1S/C13H16IN5O2/c14-11-10-12(15)16-6-17-13(10)19(18-11)8-3-1-2-7(4-8)5-9(20)21/h6-8H,1-5H2,(H,20,21)(H2,15,16,17)/t7-,8-/m1/s1
InChIKeyTVTNHWVITBRZCW-HTQZYQBOSA-N
MW401.21 g/mol
LogP2.22
Rot. Bonds3

About 2-[(1R,3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]acetic acid

2-[(1R,3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]acetic acid (PubChem CID 154996492) has the molecular formula C13H16IN5O2 and a molecular weight of 401.21 g/mol. Its IUPAC name is 2-[(1R,3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]acetic acid
PubChem CID154996492
Molecular FormulaC13H16IN5O2
Molecular Weight401.21 g/mol
Exact Mass401.03
IUPAC Name2-[(1R,3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]acetic acid
SMILESNc1ncnc2c1c(I)nn2[C@@H]1CCC[C@@H](CC(=O)O)C1
InChIInChI=1S/C13H16IN5O2/c14-11-10-12(15)16-6-17-13(10)19(18-11)8-3-1-2-7(4-8)5-9(20)21/h6-8H,1-5H2,(H,20,21)(H2,15,16,17)/t7-,8-/m1/s1
InChIKeyTVTNHWVITBRZCW-HTQZYQBOSA-N
XLogP2.22
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.21
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1R,3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

copper;1-cyclopropyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;diacetate
CID 175873270
1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 176774277
3-iodo-1-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118579175
1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]butan-1-one
CID 134259429
[1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid
CID 70167543
1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]but-2-yn-1-one
CID 175016703
1-cyclohex-2-en-1-yl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 135356347
1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162382083
3-iodo-1-[4-(2-methoxyethoxy)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 58597231
1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170521997
1-cyclobutyl-3-ethenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 142531520
1-[(3S)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 131733331

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]acetic acid (CID 154996492) is 2-[(1R,3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]acetic acid is Nc1ncnc2c1c(I)nn2[C@@H]1CCC[C@@H](CC(=O)O)C1.
What is the InChIKey of 2-[(1R,3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]acetic acid?
The InChIKey is TVTNHWVITBRZCW-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H16IN5O2/c14-11-10-12(15)16-6-17-13(10)19(18-11)8-3-1-2-7(4-8)5-9(20)21/h6-8H,1-5H2,(H,20,21)(H2,15,16,17)/t7-,8-/m1/s1.
What are the key properties of 2-[(1R,3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]acetic acid?
2-[(1R,3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]acetic acid has a molecular weight of 401.21 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]acetic acid is sourced from PubChem (CID 154996492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).