[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(2,6-dimethylpiperidin-1-yl)methanone

C27H29N5O2 — CID 25144086

IUPAC[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(2,6-dimethylpiperidin-1-yl)methanone
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3ccc(N)c(C(=O)N4C(C)CCCC4C)c3)cc12
InChIInChI=1S/C27H29N5O2/c1-16-7-6-8-17(2)32(16)27(33)21-13-18(11-12-23(21)28)19-14-22-25(30-31-26(22)29-15-19)20-9-4-5-10-24(20)34-3/h4-5,9-17H,6-8,28H2,1-3H3,(H,29,30,31)
InChIKeyXYXRPBVAVLHXRR-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.29
Rot. Bonds4

About [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(2,6-dimethylpiperidin-1-yl)methanone

[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(2,6-dimethylpiperidin-1-yl)methanone (PubChem CID 25144086) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(2,6-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(2,6-dimethylpiperidin-1-yl)methanone
PubChem CID25144086
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(2,6-dimethylpiperidin-1-yl)methanone
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3ccc(N)c(C(=O)N4C(C)CCCC4C)c3)cc12
InChIInChI=1S/C27H29N5O2/c1-16-7-6-8-17(2)32(16)27(33)21-13-18(11-12-23(21)28)19-14-22-25(30-31-26(22)29-15-19)20-9-4-5-10-24(20)34-3/h4-5,9-17H,6-8,28H2,1-3H3,(H,29,30,31)
InChIKeyXYXRPBVAVLHXRR-UHFFFAOYSA-N
XLogP5.29
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(2,6-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(2,6-dimethylpiperidin-1-yl)methanone (CID 25144086) is [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(2,6-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(2,6-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(2,6-dimethylpiperidin-1-yl)methanone is COc1ccccc1-c1[nH]nc2ncc(-c3ccc(N)c(C(=O)N4C(C)CCCC4C)c3)cc12.
What is the InChIKey of [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(2,6-dimethylpiperidin-1-yl)methanone?
The InChIKey is XYXRPBVAVLHXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-16-7-6-8-17(2)32(16)27(33)21-13-18(11-12-23(21)28)19-14-22-25(30-31-26(22)29-15-19)20-9-4-5-10-24(20)34-3/h4-5,9-17H,6-8,28H2,1-3H3,(H,29,30,31).
What are the key properties of [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(2,6-dimethylpiperidin-1-yl)methanone?
[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(2,6-dimethylpiperidin-1-yl)methanone has a molecular weight of 455.56 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(2,6-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 25144086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).