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

C23H23Cl2N7O2 — CID 134473764

IUPAC1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine
SMILESCOc1ccc(Cn2nc(Oc3ccnc(Cl)c3Cl)c3ncc(N4CCC(N)CC4)nc32)cc1
InChIInChI=1S/C23H23Cl2N7O2/c1-33-16-4-2-14(3-5-16)13-32-22-20(23(30-32)34-17-6-9-27-21(25)19(17)24)28-12-18(29-22)31-10-7-15(26)8-11-31/h2-6,9,12,15H,7-8,10-11,13,26H2,1H3
InChIKeyKDQOEPXFVFLREI-UHFFFAOYSA-N
MW500.39 g/mol
LogP4.30
Rot. Bonds6

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

1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine (PubChem CID 134473764) has the molecular formula C23H23Cl2N7O2 and a molecular weight of 500.39 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]piperidin-4-amine.

Molecular Properties

Compound Name1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine
PubChem CID134473764
Molecular FormulaC23H23Cl2N7O2
Molecular Weight500.39 g/mol
Exact Mass499.13
IUPAC Name1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine
SMILESCOc1ccc(Cn2nc(Oc3ccnc(Cl)c3Cl)c3ncc(N4CCC(N)CC4)nc32)cc1
InChIInChI=1S/C23H23Cl2N7O2/c1-33-16-4-2-14(3-5-16)13-32-22-20(23(30-32)34-17-6-9-27-21(25)19(17)24)28-12-18(29-22)31-10-7-15(26)8-11-31/h2-6,9,12,15H,7-8,10-11,13,26H2,1H3
InChIKeyKDQOEPXFVFLREI-UHFFFAOYSA-N
XLogP4.30
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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]piperidin-4-amine?
The IUPAC name of 1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine (CID 134473764) is 1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine.
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]piperidin-4-amine?
The canonical SMILES for 1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine is COc1ccc(Cn2nc(Oc3ccnc(Cl)c3Cl)c3ncc(N4CCC(N)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]piperidin-4-amine?
The InChIKey is KDQOEPXFVFLREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N7O2/c1-33-16-4-2-14(3-5-16)13-32-22-20(23(30-32)34-17-6-9-27-21(25)19(17)24)28-12-18(29-22)31-10-7-15(26)8-11-31/h2-6,9,12,15H,7-8,10-11,13,26H2,1H3.
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]piperidin-4-amine?
1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine has a molecular weight of 500.39 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 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]piperidin-4-amine is sourced from PubChem (CID 134473764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).