4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one

C22H22N10O2 — CID 134438497

IUPAC4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(Nc2cc(Nc3ccc(C)cn3)nc3[nH]n(C)c(=O)c23)cccc1-c1nnn(C)n1
InChIInChI=1S/C22H22N10O2/c1-12-8-9-16(23-11-12)25-17-10-15(18-21(26-17)28-31(2)22(18)33)24-14-7-5-6-13(19(14)34-4)20-27-30-32(3)29-20/h5-11H,1-4H3,(H3,23,24,25,26,28)
InChIKeyKMYSJDJRUWLJQR-UHFFFAOYSA-N
MW458.49 g/mol
LogP2.65
Rot. Bonds6

About 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one

4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 134438497) has the molecular formula C22H22N10O2 and a molecular weight of 458.49 g/mol. Its IUPAC name is 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID134438497
Molecular FormulaC22H22N10O2
Molecular Weight458.49 g/mol
Exact Mass458.19
IUPAC Name4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(Nc2cc(Nc3ccc(C)cn3)nc3[nH]n(C)c(=O)c23)cccc1-c1nnn(C)n1
InChIInChI=1S/C22H22N10O2/c1-12-8-9-16(23-11-12)25-17-10-15(18-21(26-17)28-31(2)22(18)33)24-14-7-5-6-13(19(14)34-4)20-27-30-32(3)29-20/h5-11H,1-4H3,(H3,23,24,25,26,28)
InChIKeyKMYSJDJRUWLJQR-UHFFFAOYSA-N
XLogP2.65
TPSA140.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one (CID 134438497) is 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one is COc1c(Nc2cc(Nc3ccc(C)cn3)nc3[nH]n(C)c(=O)c23)cccc1-c1nnn(C)n1.
What is the InChIKey of 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is KMYSJDJRUWLJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N10O2/c1-12-8-9-16(23-11-12)25-17-10-15(18-21(26-17)28-31(2)22(18)33)24-14-7-5-6-13(19(14)34-4)20-27-30-32(3)29-20/h5-11H,1-4H3,(H3,23,24,25,26,28).
What are the key properties of 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 458.49 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 134438497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).