6-chloro-N-[(4-methoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-amine;4,6-dichloro-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridine;(4-methoxyphenyl)methanamine

C36H43Cl3N8O2 — CID 160566544

IUPAC6-chloro-N-[(4-methoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-amine;4,6-dichloro-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridine;(4-methoxyphenyl)methanamine
SMILESCC(C)c1nn(C)c2nc(Cl)cc(Cl)c12.COc1ccc(CN)cc1.COc1ccc(CNc2cc(Cl)nc3c2c(C(C)C)nn3C)cc1
InChIInChI=1S/C18H21ClN4O.C10H11Cl2N3.C8H11NO/c1-11(2)17-16-14(9-15(19)21-18(16)23(3)22-17)20-10-12-5-7-13(24-4)8-6-12;1-5(2)9-8-6(11)4-7(12)13-10(8)15(3)14-9;1-10-8-4-2-7(6-9)3-5-8/h5-9,11H,10H2,1-4H3,(H,20,21);4-5H,1-3H3;2-5H,6,9H2,1H3
InChIKeyQZZLJRMZLPHQBG-UHFFFAOYSA-N
MW726.15 g/mol
LogP8.92
Rot. Bonds8

About 6-chloro-N-[(4-methoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-amine;4,6-dichloro-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridine;(4-methoxyphenyl)methanamine

6-chloro-N-[(4-methoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-amine;4,6-dichloro-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridine;(4-methoxyphenyl)methanamine (PubChem CID 160566544) has the molecular formula C36H43Cl3N8O2 and a molecular weight of 726.15 g/mol. Its IUPAC name is 6-chloro-N-[(4-methoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-amine;4,6-dichloro-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridine;(4-methoxyphenyl)methanamine.

Molecular Properties

Compound Name6-chloro-N-[(4-methoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-amine;4,6-dichloro-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridine;(4-methoxyphenyl)methanamine
PubChem CID160566544
Molecular FormulaC36H43Cl3N8O2
Molecular Weight726.15 g/mol
Exact Mass724.26
IUPAC Name6-chloro-N-[(4-methoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-amine;4,6-dichloro-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridine;(4-methoxyphenyl)methanamine
SMILESCC(C)c1nn(C)c2nc(Cl)cc(Cl)c12.COc1ccc(CN)cc1.COc1ccc(CNc2cc(Cl)nc3c2c(C(C)C)nn3C)cc1
InChIInChI=1S/C18H21ClN4O.C10H11Cl2N3.C8H11NO/c1-11(2)17-16-14(9-15(19)21-18(16)23(3)22-17)20-10-12-5-7-13(24-4)8-6-12;1-5(2)9-8-6(11)4-7(12)13-10(8)15(3)14-9;1-10-8-4-2-7(6-9)3-5-8/h5-9,11H,10H2,1-4H3,(H,20,21);4-5H,1-3H3;2-5H,6,9H2,1H3
InChIKeyQZZLJRMZLPHQBG-UHFFFAOYSA-N
XLogP8.92
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.15
LogP ≤ 58.92
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 6-chloro-N-[(4-methoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-amine;4,6-dichloro-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridine;(4-methoxyphenyl)methanamine?
The IUPAC name of 6-chloro-N-[(4-methoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-amine;4,6-dichloro-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridine;(4-methoxyphenyl)methanamine (CID 160566544) is 6-chloro-N-[(4-methoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-amine;4,6-dichloro-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridine;(4-methoxyphenyl)methanamine.
What is the SMILES notation for 6-chloro-N-[(4-methoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-amine;4,6-dichloro-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridine;(4-methoxyphenyl)methanamine?
The canonical SMILES for 6-chloro-N-[(4-methoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-amine;4,6-dichloro-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridine;(4-methoxyphenyl)methanamine is CC(C)c1nn(C)c2nc(Cl)cc(Cl)c12.COc1ccc(CN)cc1.COc1ccc(CNc2cc(Cl)nc3c2c(C(C)C)nn3C)cc1.
What is the InChIKey of 6-chloro-N-[(4-methoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-amine;4,6-dichloro-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridine;(4-methoxyphenyl)methanamine?
The InChIKey is QZZLJRMZLPHQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O.C10H11Cl2N3.C8H11NO/c1-11(2)17-16-14(9-15(19)21-18(16)23(3)22-17)20-10-12-5-7-13(24-4)8-6-12;1-5(2)9-8-6(11)4-7(12)13-10(8)15(3)14-9;1-10-8-4-2-7(6-9)3-5-8/h5-9,11H,10H2,1-4H3,(H,20,21);4-5H,1-3H3;2-5H,6,9H2,1H3.
What are the key properties of 6-chloro-N-[(4-methoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-amine;4,6-dichloro-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridine;(4-methoxyphenyl)methanamine?
6-chloro-N-[(4-methoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-amine;4,6-dichloro-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridine;(4-methoxyphenyl)methanamine has a molecular weight of 726.15 g/mol, XLogP of 8.92, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-methoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-amine;4,6-dichloro-1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridine;(4-methoxyphenyl)methanamine is sourced from PubChem (CID 160566544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).