[1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid

C26H27Cl2N7O4 — CID 135388248

IUPAC[1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
SMILESCOc1ccc(Cn2nc(Oc3ccnc(Cl)c3Cl)c3ncc(N4CCC(C)(CNC(=O)O)CC4)nc32)cc1
InChIInChI=1S/C26H27Cl2N7O4/c1-26(15-31-25(36)37)8-11-34(12-9-26)19-13-30-21-23(32-19)35(14-16-3-5-17(38-2)6-4-16)33-24(21)39-18-7-10-29-22(28)20(18)27/h3-7,10,13,31H,8-9,11-12,14-15H2,1-2H3,(H,36,37)
InChIKeyVRXMHQXRNUBYSB-UHFFFAOYSA-N
MW572.45 g/mol
LogP5.25
Rot. Bonds8

About [1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid

[1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid (PubChem CID 135388248) has the molecular formula C26H27Cl2N7O4 and a molecular weight of 572.45 g/mol. Its IUPAC name is [1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
PubChem CID135388248
Molecular FormulaC26H27Cl2N7O4
Molecular Weight572.45 g/mol
Exact Mass571.15
IUPAC Name[1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
SMILESCOc1ccc(Cn2nc(Oc3ccnc(Cl)c3Cl)c3ncc(N4CCC(C)(CNC(=O)O)CC4)nc32)cc1
InChIInChI=1S/C26H27Cl2N7O4/c1-26(15-31-25(36)37)8-11-34(12-9-26)19-13-30-21-23(32-19)35(14-16-3-5-17(38-2)6-4-16)33-24(21)39-18-7-10-29-22(28)20(18)27/h3-7,10,13,31H,8-9,11-12,14-15H2,1-2H3,(H,36,37)
InChIKeyVRXMHQXRNUBYSB-UHFFFAOYSA-N
XLogP5.25
TPSA127.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.45
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid (CID 135388248) is [1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid is COc1ccc(Cn2nc(Oc3ccnc(Cl)c3Cl)c3ncc(N4CCC(C)(CNC(=O)O)CC4)nc32)cc1.
What is the InChIKey of [1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
The InChIKey is VRXMHQXRNUBYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N7O4/c1-26(15-31-25(36)37)8-11-34(12-9-26)19-13-30-21-23(32-19)35(14-16-3-5-17(38-2)6-4-16)33-24(21)39-18-7-10-29-22(28)20(18)27/h3-7,10,13,31H,8-9,11-12,14-15H2,1-2H3,(H,36,37).
What are the key properties of [1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
[1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid has a molecular weight of 572.45 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 135388248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).