acetyl chloride;1-[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]ethanone;1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine

C54H59ClN10O6 — CID 159312688

About acetyl chloride;1-[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]ethanone;1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine

acetyl chloride;1-[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]ethanone;1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine (PubChem CID 159312688) has the molecular formula C54H59ClN10O6 and a molecular weight of 979.58 g/mol. Its IUPAC name is acetyl chloride;1-[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]ethanone;1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine.

Molecular Properties

• Compound Name: acetyl chloride;1-[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]ethanone;1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine
• PubChem CID: 159312688
• Molecular Formula: C54H59ClN10O6
• Molecular Weight: 979.58 g/mol
• Exact Mass: 978.43
• IUPAC Name: acetyl chloride;1-[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]ethanone;1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine
• SMILES: CC(=O)Cl.COc1ccc(Cn2nc(N[C@@H]3CCN(C(C)=O)C3)c3c(Oc4ccc(C)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(C)cc4)ccnc32)cc1
• InChI: InChI=1S/C27H29N5O3.C25H27N5O2.C2H3ClO/c1-18-4-8-23(9-5-18)35-24-12-14-28-27-25(24)26(29-21-13-15-31(17-21)19(2)33)30-32(27)16-20-6-10-22(34-3)11-7-20;1-17-3-7-21(8-4-17)32-22-12-14-27-25-23(22)24(28-19-11-13-26-15-19)29-30(25)16-18-5-9-20(31-2)10-6-18;1-2(3)4/h4-12,14,21H,13,15-17H2,1-3H3,(H,29,30);3-10,12,14,19,26H,11,13,15-16H2,1-2H3,(H,28,29);1H3/t21-;19-;/m11./s1
• InChIKey: LCTBYBRWMVWQEG-KPEIEOKGSA-N
• XLogP: 9.76
• TPSA: 171.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.58
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;1-[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]ethanone;1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine?

The IUPAC name of acetyl chloride;1-[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]ethanone;1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine (CID 159312688) is acetyl chloride;1-[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]ethanone;1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine.

What is the SMILES notation for acetyl chloride;1-[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]ethanone;1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine?

The canonical SMILES for acetyl chloride;1-[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]ethanone;1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine is CC(=O)Cl.COc1ccc(Cn2nc(N[C@@H]3CCN(C(C)=O)C3)c3c(Oc4ccc(C)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(C)cc4)ccnc32)cc1.

What is the InChIKey of acetyl chloride;1-[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]ethanone;1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine?

The InChIKey is LCTBYBRWMVWQEG-KPEIEOKGSA-N. The full InChI is InChI=1S/C27H29N5O3.C25H27N5O2.C2H3ClO/c1-18-4-8-23(9-5-18)35-24-12-14-28-27-25(24)26(29-21-13-15-31(17-21)19(2)33)30-32(27)16-20-6-10-22(34-3)11-7-20;1-17-3-7-21(8-4-17)32-22-12-14-27-25-23(22)24(28-19-11-13-26-15-19)29-30(25)16-18-5-9-20(31-2)10-6-18;1-2(3)4/h4-12,14,21H,13,15-17H2,1-3H3,(H,29,30);3-10,12,14,19,26H,11,13,15-16H2,1-2H3,(H,28,29);1H3/t21-;19-;/m11./s1.

What are the key properties of acetyl chloride;1-[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]ethanone;1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine?

acetyl chloride;1-[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]ethanone;1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 979.58 g/mol, XLogP of 9.76, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl chloride;1-[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]ethanone;1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 159312688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).