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

C26H35Cl2N6O7P — CID 155268146

IUPACN-[[(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
SMILESCCOP(=O)(CC(=O)NC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)C[C@@H]1OC(C)(C)O)OCC
InChIInChI=1S/C26H35Cl2N6O7P/c1-5-38-42(37,39-6-2)15-21(35)29-14-20-19(41-26(3,4)36)11-22(40-20)34-24-17(13-31-34)23(32-25(28)33-24)30-12-16-9-7-8-10-18(16)27/h7-10,13,19-20,22,36H,5-6,11-12,14-15H2,1-4H3,(H,29,35)(H,30,32,33)/t19-,20+,22+/m0/s1
InChIKeyIJOFPKNJNUHJPY-TUNNFDKTSA-N
MW645.48 g/mol
LogP4.53
Rot. Bonds14

About 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

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 (PubChem CID 155268146) has the molecular formula C26H35Cl2N6O7P and a molecular weight of 645.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID155268146
Molecular FormulaC26H35Cl2N6O7P
Molecular Weight645.48 g/mol
Exact Mass644.17
IUPAC NameN-[[(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
SMILESCCOP(=O)(CC(=O)NC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)C[C@@H]1OC(C)(C)O)OCC
InChIInChI=1S/C26H35Cl2N6O7P/c1-5-38-42(37,39-6-2)15-21(35)29-14-20-19(41-26(3,4)36)11-22(40-20)34-24-17(13-31-34)23(32-25(28)33-24)30-12-16-9-7-8-10-18(16)27/h7-10,13,19-20,22,36H,5-6,11-12,14-15H2,1-4H3,(H,29,35)(H,30,32,33)/t19-,20+,22+/m0/s1
InChIKeyIJOFPKNJNUHJPY-TUNNFDKTSA-N
XLogP4.53
TPSA158.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.48
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 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

[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
5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolane-2-carbaldehyde;propane-2,2-diol
CID 142587060
[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
[(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-[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,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methylphosphonic acid
CID 146496678
[(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
[(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
N-[(2-chlorophenyl)methyl]-1-methyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 50795113
2-[(2R,3S,4S)-4-(carboxymethyl)-2-[[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl]acetic acid
CID 175807439
[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(diethoxyphosphoryloxymethyl)oxolan-3-yl] acetate
CID 167176075
2-diethoxyphosphoryl-N-[(2-methoxyphenyl)methyl]acetamide
CID 141034258

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOP(=O)(CC(=O)NC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)C[C@@H]1OC(C)(C)O)OCC.
What is the InChIKey of 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?
The InChIKey is IJOFPKNJNUHJPY-TUNNFDKTSA-N. The full InChI is InChI=1S/C26H35Cl2N6O7P/c1-5-38-42(37,39-6-2)15-21(35)29-14-20-19(41-26(3,4)36)11-22(40-20)34-24-17(13-31-34)23(32-25(28)33-24)30-12-16-9-7-8-10-18(16)27/h7-10,13,19-20,22,36H,5-6,11-12,14-15H2,1-4H3,(H,29,35)(H,30,32,33)/t19-,20+,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 645.48 g/mol, XLogP of 4.53, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155268146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).