[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidyl-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol

C13H19IN5O4- — CID 178106174

IUPAC[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidyl-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol
SMILESC[I-]c1nc(N2CCC[C@](C)(O)C2)c2c(OC(O)O)n[nH]c2n1
InChIInChI=1S/C13H19IN5O4/c1-13(22)4-3-5-19(6-13)9-7-8(15-11(14-2)16-9)17-18-10(7)23-12(20)21/h12,20-22H,3-6H2,1-2H3,(H,15,16,17,18)/q-1/t13-/m0/s1
InChIKeySLEWRJDAXPQGRF-ZDUSSCGKSA-N
MW436.23 g/mol
LogP-3.76
Rot. Bonds4

About [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidyl-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol

[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidyl-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol (PubChem CID 178106174) has the molecular formula C13H19IN5O4- and a molecular weight of 436.23 g/mol. Its IUPAC name is [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidyl-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol.

Molecular Properties

Compound Name[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidyl-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol
PubChem CID178106174
Molecular FormulaC13H19IN5O4-
Molecular Weight436.23 g/mol
Exact Mass436.05
IUPAC Name[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidyl-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol
SMILESC[I-]c1nc(N2CCC[C@](C)(O)C2)c2c(OC(O)O)n[nH]c2n1
InChIInChI=1S/C13H19IN5O4/c1-13(22)4-3-5-19(6-13)9-7-8(15-11(14-2)16-9)17-18-10(7)23-12(20)21/h12,20-22H,3-6H2,1-2H3,(H,15,16,17,18)/q-1/t13-/m0/s1
InChIKeySLEWRJDAXPQGRF-ZDUSSCGKSA-N
XLogP-3.76
TPSA127.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.23
LogP ≤ 5-3.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethane;(3S)-1-(3-methoxy-6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 178044450
ethane;1-(3-methoxy-6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-ol
CID 178044829
ethane;3-methoxy-6-methyl-4-(3-methylpiperidin-1-yl)-1H-pyrazolo[5,4-d]pyrimidine
CID 178044970
ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol
CID 178105546
CID 178105981
CID 178105981
[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium
CID 178106173
(4S)-15-amino-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene-4,8,8-triol
CID 178106309
CID 178106917
CID 178106917
ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium
CID 178107227
(3S)-1-(3-methoxy-6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 178044451
1-(3-methoxy-6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-ol
CID 178044830
3-methoxy-6-methyl-4-(3-methylpiperidin-1-yl)-1H-pyrazolo[5,4-d]pyrimidine
CID 178044971

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidyl-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol?
The IUPAC name of [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidyl-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol (CID 178106174) is [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidyl-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol.
What is the SMILES notation for [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidyl-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol?
The canonical SMILES for [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidyl-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol is C[I-]c1nc(N2CCC[C@](C)(O)C2)c2c(OC(O)O)n[nH]c2n1.
What is the InChIKey of [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidyl-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol?
The InChIKey is SLEWRJDAXPQGRF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19IN5O4/c1-13(22)4-3-5-19(6-13)9-7-8(15-11(14-2)16-9)17-18-10(7)23-12(20)21/h12,20-22H,3-6H2,1-2H3,(H,15,16,17,18)/q-1/t13-/m0/s1.
What are the key properties of [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidyl-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol?
[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidyl-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol has a molecular weight of 436.23 g/mol, XLogP of -3.76, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidyl-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol is sourced from PubChem (CID 178106174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).