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

C19H29ClN5O4P — CID 153359092

IUPAC2-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-methylphosphanylpropane-1,3-diol
SMILESCPC(CO)(CO)OCC1CCC(n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1
InChIInChI=1S/C19H29ClN5O4P/c1-30-19(10-26,11-27)28-9-13-6-7-15(29-13)25-17-14(8-21-25)16(23-18(20)24-17)22-12-4-2-3-5-12/h8,12-13,15,26-27,30H,2-7,9-11H2,1H3,(H,22,23,24)
InChIKeyCXVUUIUKZMSITP-UHFFFAOYSA-N
MW457.90 g/mol
LogP2.52
Rot. Bonds9

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

2-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-methylphosphanylpropane-1,3-diol (PubChem CID 153359092) has the molecular formula C19H29ClN5O4P and a molecular weight of 457.90 g/mol. Its IUPAC name is 2-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-methylphosphanylpropane-1,3-diol.

Molecular Properties

Compound Name2-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-methylphosphanylpropane-1,3-diol
PubChem CID153359092
Molecular FormulaC19H29ClN5O4P
Molecular Weight457.90 g/mol
Exact Mass457.16
IUPAC Name2-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-methylphosphanylpropane-1,3-diol
SMILESCPC(CO)(CO)OCC1CCC(n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1
InChIInChI=1S/C19H29ClN5O4P/c1-30-19(10-26,11-27)28-9-13-6-7-15(29-13)25-17-14(8-21-25)16(23-18(20)24-17)22-12-4-2-3-5-12/h8,12-13,15,26-27,30H,2-7,9-11H2,1H3,(H,22,23,24)
InChIKeyCXVUUIUKZMSITP-UHFFFAOYSA-N
XLogP2.52
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.90
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-methylphosphanylpropane-1,3-diol with MolForge

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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
[1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonous acid
CID 153359122
[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-cyanomethyl]phosphonous acid
CID 153359163
[1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonous acid
CID 153359075
[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
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-[(2,2-dimethylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethylphosphonous acid
CID 142586941
6-chloro-N-cyclohexyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118518117
[(2S,5S)-5-[[6-chloro-4-(cycloheptylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]oxolan-2-yl]methoxymethylphosphonic acid
CID 155023178
[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]phosphonic acid
CID 175732706
[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-pyrimidin-2-ylpropan-2-yl]phosphonic acid
CID 175732723
[2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid
CID 167163280

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-methylphosphanylpropane-1,3-diol?
The IUPAC name of 2-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-methylphosphanylpropane-1,3-diol (CID 153359092) is 2-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-methylphosphanylpropane-1,3-diol.
What is the SMILES notation for 2-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-methylphosphanylpropane-1,3-diol?
The canonical SMILES for 2-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-methylphosphanylpropane-1,3-diol is CPC(CO)(CO)OCC1CCC(n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1.
What is the InChIKey of 2-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-methylphosphanylpropane-1,3-diol?
The InChIKey is CXVUUIUKZMSITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN5O4P/c1-30-19(10-26,11-27)28-9-13-6-7-15(29-13)25-17-14(8-21-25)16(23-18(20)24-17)22-12-4-2-3-5-12/h8,12-13,15,26-27,30H,2-7,9-11H2,1H3,(H,22,23,24).
What are the key properties of 2-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-methylphosphanylpropane-1,3-diol?
2-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-methylphosphanylpropane-1,3-diol has a molecular weight of 457.90 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-methylphosphanylpropane-1,3-diol is sourced from PubChem (CID 153359092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).