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

C24H25Cl2N7O3 — CID 134473843

IUPAC4-(aminomethyl)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol
SMILESCOc1ccc(Cn2nc(Oc3ccnc(Cl)c3Cl)c3ncc(N4CCC(O)(CN)CC4)nc32)cc1
InChIInChI=1S/C24H25Cl2N7O3/c1-35-16-4-2-15(3-5-16)13-33-22-20(23(31-33)36-17-6-9-28-21(26)19(17)25)29-12-18(30-22)32-10-7-24(34,14-27)8-11-32/h2-6,9,12,34H,7-8,10-11,13-14,27H2,1H3
InChIKeyATJKAQKYQMMMOV-UHFFFAOYSA-N
MW530.42 g/mol
LogP3.67
Rot. Bonds7

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

4-(aminomethyl)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol (PubChem CID 134473843) has the molecular formula C24H25Cl2N7O3 and a molecular weight of 530.42 g/mol. Its IUPAC name is 4-(aminomethyl)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-(aminomethyl)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol
PubChem CID134473843
Molecular FormulaC24H25Cl2N7O3
Molecular Weight530.42 g/mol
Exact Mass529.14
IUPAC Name4-(aminomethyl)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol
SMILESCOc1ccc(Cn2nc(Oc3ccnc(Cl)c3Cl)c3ncc(N4CCC(O)(CN)CC4)nc32)cc1
InChIInChI=1S/C24H25Cl2N7O3/c1-35-16-4-2-15(3-5-16)13-33-22-20(23(31-33)36-17-6-9-28-21(26)19(17)25)29-12-18(30-22)32-10-7-24(34,14-27)8-11-32/h2-6,9,12,34H,7-8,10-11,13-14,27H2,1H3
InChIKeyATJKAQKYQMMMOV-UHFFFAOYSA-N
XLogP3.67
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.42
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 4-(aminomethyl)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol?
The IUPAC name of 4-(aminomethyl)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol (CID 134473843) is 4-(aminomethyl)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol.
What is the SMILES notation for 4-(aminomethyl)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol?
The canonical SMILES for 4-(aminomethyl)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol is COc1ccc(Cn2nc(Oc3ccnc(Cl)c3Cl)c3ncc(N4CCC(O)(CN)CC4)nc32)cc1.
What is the InChIKey of 4-(aminomethyl)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol?
The InChIKey is ATJKAQKYQMMMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N7O3/c1-35-16-4-2-15(3-5-16)13-33-22-20(23(31-33)36-17-6-9-28-21(26)19(17)25)29-12-18(30-22)32-10-7-24(34,14-27)8-11-32/h2-6,9,12,34H,7-8,10-11,13-14,27H2,1H3.
What are the key properties of 4-(aminomethyl)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol?
4-(aminomethyl)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol has a molecular weight of 530.42 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol is sourced from PubChem (CID 134473843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).