[5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid

C17H25ClN5O3PS — CID 142586924

IUPAC[5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid
SMILESCC1CCCC1Nc1nc(Cl)nc2c1cnn2C1CCC(CSCP(O)O)O1
InChIInChI=1S/C17H25ClN5O3PS/c1-10-3-2-4-13(10)20-15-12-7-19-23(16(12)22-17(18)21-15)14-6-5-11(26-14)8-28-9-27(24)25/h7,10-11,13-14,24-25H,2-6,8-9H2,1H3,(H,20,21,22)
InChIKeyVESUKGDYRDVSLC-UHFFFAOYSA-N
MW445.91 g/mol
LogP3.74
Rot. Bonds7

About [5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid

[5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid (PubChem CID 142586924) has the molecular formula C17H25ClN5O3PS and a molecular weight of 445.91 g/mol. Its IUPAC name is [5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid.

Molecular Properties

Compound Name[5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid
PubChem CID142586924
Molecular FormulaC17H25ClN5O3PS
Molecular Weight445.91 g/mol
Exact Mass445.11
IUPAC Name[5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid
SMILESCC1CCCC1Nc1nc(Cl)nc2c1cnn2C1CCC(CSCP(O)O)O1
InChIInChI=1S/C17H25ClN5O3PS/c1-10-3-2-4-13(10)20-15-12-7-19-23(16(12)22-17(18)21-15)14-6-5-11(26-14)8-28-9-27(24)25/h7,10-11,13-14,24-25H,2-6,8-9H2,1H3,(H,20,21,22)
InChIKeyVESUKGDYRDVSLC-UHFFFAOYSA-N
XLogP3.74
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-cyclopentyl-1-[5-(methylaminomethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 142587059
[5-[6-chloro-4-[(2,2-dimethylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethylphosphonous acid
CID 142586941
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
[5-[6-chloro-4-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid
CID 170719316
[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-cyanomethyl]phosphonous acid
CID 153359163
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-(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
[5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methanol;ethane;propane-2,2-diol
CID 142586973
[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
6-chloro-N-cyclohexyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118518117
2-chloro-N-(2-methylcycloheptyl)thieno[2,3-d]pyrimidin-4-amine
CID 103321967

Frequently Asked Questions

What is the IUPAC name of [5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid?
The IUPAC name of [5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid (CID 142586924) is [5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid.
What is the SMILES notation for [5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid?
The canonical SMILES for [5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid is CC1CCCC1Nc1nc(Cl)nc2c1cnn2C1CCC(CSCP(O)O)O1.
What is the InChIKey of [5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid?
The InChIKey is VESUKGDYRDVSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN5O3PS/c1-10-3-2-4-13(10)20-15-12-7-19-23(16(12)22-17(18)21-15)14-6-5-11(26-14)8-28-9-27(24)25/h7,10-11,13-14,24-25H,2-6,8-9H2,1H3,(H,20,21,22).
What are the key properties of [5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid?
[5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid has a molecular weight of 445.91 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid is sourced from PubChem (CID 142586924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).