[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-cyanomethyl]phosphonous acid

C17H22ClN6O4P — CID 153359163

IUPAC[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-cyanomethyl]phosphonous acid
SMILESN#CC(OCC1CCC(n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(O)O
InChIInChI=1S/C17H22ClN6O4P/c18-17-22-15(21-10-3-1-2-4-10)12-8-20-24(16(12)23-17)13-6-5-11(28-13)9-27-14(7-19)29(25)26/h8,10-11,13-14,25-26H,1-6,9H2,(H,21,22,23)
InChIKeyPBYPQWFPVXNMIT-UHFFFAOYSA-N
MW440.83 g/mol
LogP2.67
Rot. Bonds7

About [[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-cyanomethyl]phosphonous acid

[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-cyanomethyl]phosphonous acid (PubChem CID 153359163) has the molecular formula C17H22ClN6O4P and a molecular weight of 440.83 g/mol. Its IUPAC name is [[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-cyanomethyl]phosphonous acid.

Molecular Properties

Compound Name[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-cyanomethyl]phosphonous acid
PubChem CID153359163
Molecular FormulaC17H22ClN6O4P
Molecular Weight440.83 g/mol
Exact Mass440.11
IUPAC Name[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-cyanomethyl]phosphonous acid
SMILESN#CC(OCC1CCC(n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(O)O
InChIInChI=1S/C17H22ClN6O4P/c18-17-22-15(21-10-3-1-2-4-10)12-8-20-24(16(12)23-17)13-6-5-11(28-13)9-27-14(7-19)29(25)26/h8,10-11,13-14,25-26H,1-6,9H2,(H,21,22,23)
InChIKeyPBYPQWFPVXNMIT-UHFFFAOYSA-N
XLogP2.67
TPSA138.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.83
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonous acid
CID 153359122
[1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonous acid
CID 153359075
1-[[5-[6-chloro-4-(spiro[3.3]heptan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]ethylphosphonous acid
CID 153359114
6-chloro-N-cyclopentyl-1-[5-(methylaminomethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 142587059
2-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-methylphosphanylpropane-1,3-diol
CID 153359092
[1-[[5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonous acid
CID 153359167
[5-[6-chloro-4-[(2,2-dimethylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethylphosphonous acid
CID 142586941
[1-[[5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid
CID 153359024
[(2S,5S)-5-[[6-chloro-4-(cycloheptylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]oxolan-2-yl]methoxymethylphosphonic acid
CID 155023178
6-chloro-N-cyclohexyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118518117
[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid
CID 147455375
[2-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]oxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonous acid
CID 153359101

Frequently Asked Questions

What is the IUPAC name of [[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-cyanomethyl]phosphonous acid?
The IUPAC name of [[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-cyanomethyl]phosphonous acid (CID 153359163) is [[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-cyanomethyl]phosphonous acid.
What is the SMILES notation for [[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-cyanomethyl]phosphonous acid?
The canonical SMILES for [[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-cyanomethyl]phosphonous acid is N#CC(OCC1CCC(n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(O)O.
What is the InChIKey of [[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-cyanomethyl]phosphonous acid?
The InChIKey is PBYPQWFPVXNMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN6O4P/c18-17-22-15(21-10-3-1-2-4-10)12-8-20-24(16(12)23-17)13-6-5-11(28-13)9-27-14(7-19)29(25)26/h8,10-11,13-14,25-26H,1-6,9H2,(H,21,22,23).
What are the key properties of [[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-cyanomethyl]phosphonous acid?
[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-cyanomethyl]phosphonous acid has a molecular weight of 440.83 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-cyanomethyl]phosphonous acid is sourced from PubChem (CID 153359163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).