5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolane-2-carbaldehyde;propane-2,2-diol

C20H23Cl2N5O4 — CID 142587060

IUPAC5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolane-2-carbaldehyde;propane-2,2-diol
SMILESCC(C)(O)O.O=CC1CCC(n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)O1
InChIInChI=1S/C17H15Cl2N5O2.C3H8O2/c18-13-4-2-1-3-10(13)7-20-15-12-8-21-24(16(12)23-17(19)22-15)14-6-5-11(9-25)26-14;1-3(2,4)5/h1-4,8-9,11,14H,5-7H2,(H,20,22,23);4-5H,1-2H3
InChIKeyWAFGMKULZVTBLM-UHFFFAOYSA-N
MW468.34 g/mol
LogP3.33
Rot. Bonds5

About 5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolane-2-carbaldehyde;propane-2,2-diol

5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolane-2-carbaldehyde;propane-2,2-diol (PubChem CID 142587060) has the molecular formula C20H23Cl2N5O4 and a molecular weight of 468.34 g/mol. Its IUPAC name is 5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolane-2-carbaldehyde;propane-2,2-diol.

Molecular Properties

Compound Name5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolane-2-carbaldehyde;propane-2,2-diol
PubChem CID142587060
Molecular FormulaC20H23Cl2N5O4
Molecular Weight468.34 g/mol
Exact Mass467.11
IUPAC Name5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolane-2-carbaldehyde;propane-2,2-diol
SMILESCC(C)(O)O.O=CC1CCC(n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)O1
InChIInChI=1S/C17H15Cl2N5O2.C3H8O2/c18-13-4-2-1-3-10(13)7-20-15-12-8-21-24(16(12)23-17(19)22-15)14-6-5-11(9-25)26-14;1-3(2,4)5/h1-4,8-9,11,14H,5-7H2,(H,20,22,23);4-5H,1-2H3
InChIKeyWAFGMKULZVTBLM-UHFFFAOYSA-N
XLogP3.33
TPSA122.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolane-2-carbaldehyde;propane-2,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
N-[[(2R,3S,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl]-2-diethoxyphosphorylacetamide
CID 155268146
[2-[[(2R,3S,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid
CID 155268181
[(2R,5R,6R)-6-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,5-dihydroxyoxan-2-yl]methoxymethylphosphonic acid
CID 142587090
[(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(oxan-2-yloxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 155254782
N-[(2-chlorophenyl)methyl]-1-methyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 50795113
[(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 142587047
[(3aR,4R,6R,6aR)-4-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-[ethoxy(methyl)phosphoryl]acetate;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid
CID 159248185
[[(2R,3S,4R,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130205976
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-(spiro[3.3]heptan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]ethylphosphonous acid
CID 153359114

Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolane-2-carbaldehyde;propane-2,2-diol?
The IUPAC name of 5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolane-2-carbaldehyde;propane-2,2-diol (CID 142587060) is 5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolane-2-carbaldehyde;propane-2,2-diol.
What is the SMILES notation for 5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolane-2-carbaldehyde;propane-2,2-diol?
The canonical SMILES for 5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolane-2-carbaldehyde;propane-2,2-diol is CC(C)(O)O.O=CC1CCC(n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)O1.
What is the InChIKey of 5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolane-2-carbaldehyde;propane-2,2-diol?
The InChIKey is WAFGMKULZVTBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O2.C3H8O2/c18-13-4-2-1-3-10(13)7-20-15-12-8-21-24(16(12)23-17(19)22-15)14-6-5-11(9-25)26-14;1-3(2,4)5/h1-4,8-9,11,14H,5-7H2,(H,20,22,23);4-5H,1-2H3.
What are the key properties of 5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolane-2-carbaldehyde;propane-2,2-diol?
5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolane-2-carbaldehyde;propane-2,2-diol has a molecular weight of 468.34 g/mol, XLogP of 3.33, 5 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-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolane-2-carbaldehyde;propane-2,2-diol is sourced from PubChem (CID 142587060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).