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

C18H27ClN5O4P — CID 142586941

IUPAC[5-[6-chloro-4-[(2,2-dimethylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethylphosphonous acid
SMILESCC1(C)CCCC1Nc1nc(Cl)nc2c1cnn2C1CCC(COCP(O)O)O1
InChIInChI=1S/C18H27ClN5O4P/c1-18(2)7-3-4-13(18)21-15-12-8-20-24(16(12)23-17(19)22-15)14-6-5-11(28-14)9-27-10-29(25)26/h8,11,13-14,25-26H,3-7,9-10H2,1-2H3,(H,21,22,23)
InChIKeyRUWRPYSIDQYXQK-UHFFFAOYSA-N
MW443.87 g/mol
LogP3.42
Rot. Bonds7

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

[5-[6-chloro-4-[(2,2-dimethylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethylphosphonous acid (PubChem CID 142586941) has the molecular formula C18H27ClN5O4P and a molecular weight of 443.87 g/mol. Its IUPAC name is [5-[6-chloro-4-[(2,2-dimethylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethylphosphonous acid.

Molecular Properties

Compound Name[5-[6-chloro-4-[(2,2-dimethylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethylphosphonous acid
PubChem CID142586941
Molecular FormulaC18H27ClN5O4P
Molecular Weight443.87 g/mol
Exact Mass443.15
IUPAC Name[5-[6-chloro-4-[(2,2-dimethylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethylphosphonous acid
SMILESCC1(C)CCCC1Nc1nc(Cl)nc2c1cnn2C1CCC(COCP(O)O)O1
InChIInChI=1S/C18H27ClN5O4P/c1-18(2)7-3-4-13(18)21-15-12-8-20-24(16(12)23-17(19)22-15)14-6-5-11(28-14)9-27-10-29(25)26/h8,11,13-14,25-26H,3-7,9-10H2,1-2H3,(H,21,22,23)
InChIKeyRUWRPYSIDQYXQK-UHFFFAOYSA-N
XLogP3.42
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.87
LogP ≤ 53.42
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

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-(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
[1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonous acid
CID 153359122
6-chloro-N-cyclopentyl-1-[5-(methylaminomethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 142587059
[5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid
CID 142586924
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
[[(2S,5R)-5-[6-chloro-4-[[(3S)-oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 154988368
[(2S,5S)-5-[[6-chloro-4-(cycloheptylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]oxolan-2-yl]methoxymethylphosphonic acid
CID 155023178
2-chloro-N-cyclopentyl-7-[5-(diethoxyphosphanylmethoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane;propane-2,2-diol
CID 142446158
[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

Frequently Asked Questions

What is the IUPAC name of [5-[6-chloro-4-[(2,2-dimethylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethylphosphonous acid?
The IUPAC name of [5-[6-chloro-4-[(2,2-dimethylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethylphosphonous acid (CID 142586941) is [5-[6-chloro-4-[(2,2-dimethylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethylphosphonous acid.
What is the SMILES notation for [5-[6-chloro-4-[(2,2-dimethylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethylphosphonous acid?
The canonical SMILES for [5-[6-chloro-4-[(2,2-dimethylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethylphosphonous acid is CC1(C)CCCC1Nc1nc(Cl)nc2c1cnn2C1CCC(COCP(O)O)O1.
What is the InChIKey of [5-[6-chloro-4-[(2,2-dimethylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethylphosphonous acid?
The InChIKey is RUWRPYSIDQYXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN5O4P/c1-18(2)7-3-4-13(18)21-15-12-8-20-24(16(12)23-17(19)22-15)14-6-5-11(28-14)9-27-10-29(25)26/h8,11,13-14,25-26H,3-7,9-10H2,1-2H3,(H,21,22,23).
What are the key properties of [5-[6-chloro-4-[(2,2-dimethylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethylphosphonous acid?
[5-[6-chloro-4-[(2,2-dimethylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethylphosphonous acid has a molecular weight of 443.87 g/mol, XLogP of 3.42, 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-[(2,2-dimethylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethylphosphonous acid is sourced from PubChem (CID 142586941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).