(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]methanone

C18H27N5O2 — CID 136534093

IUPAC(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(CC(C)(C)O)CC2C)c2c(C)[nH]nc2n1
InChIInChI=1S/C18H27N5O2/c1-11-8-14(15-13(3)20-21-16(15)19-11)17(24)23-7-6-22(9-12(23)2)10-18(4,5)25/h8,12,25H,6-7,9-10H2,1-5H3,(H,19,20,21)
InChIKeyHVQHGOMQJQYZLW-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.49
Rot. Bonds3

About (3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]methanone

(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]methanone (PubChem CID 136534093) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is (3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]methanone
PubChem CID136534093
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(CC(C)(C)O)CC2C)c2c(C)[nH]nc2n1
InChIInChI=1S/C18H27N5O2/c1-11-8-14(15-13(3)20-21-16(15)19-11)17(24)23-7-6-22(9-12(23)2)10-18(4,5)25/h8,12,25H,6-7,9-10H2,1-5H3,(H,19,20,21)
InChIKeyHVQHGOMQJQYZLW-UHFFFAOYSA-N
XLogP1.49
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]methanone (CID 136534093) is (3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(CC(C)(C)O)CC2C)c2c(C)[nH]nc2n1.
What is the InChIKey of (3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]methanone?
The InChIKey is HVQHGOMQJQYZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-11-8-14(15-13(3)20-21-16(15)19-11)17(24)23-7-6-22(9-12(23)2)10-18(4,5)25/h8,12,25H,6-7,9-10H2,1-5H3,(H,19,20,21).
What are the key properties of (3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]methanone?
(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]methanone has a molecular weight of 345.45 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 136534093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).