[4-(2-phenylethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone

C22H27N5O — CID 24627504

IUPAC[4-(2-phenylethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCN(CCc3ccccc3)CC2)c2c(C)nn(C)c2n1
InChIInChI=1S/C22H27N5O/c1-16-15-19(20-17(2)24-25(3)21(20)23-16)22(28)27-13-11-26(12-14-27)10-9-18-7-5-4-6-8-18/h4-8,15H,9-14H2,1-3H3
InChIKeyAFMJAIDTZYTLPK-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.59
Rot. Bonds4

About [4-(2-phenylethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone

[4-(2-phenylethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone (PubChem CID 24627504) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is [4-(2-phenylethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[4-(2-phenylethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
PubChem CID24627504
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name[4-(2-phenylethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCN(CCc3ccccc3)CC2)c2c(C)nn(C)c2n1
InChIInChI=1S/C22H27N5O/c1-16-15-19(20-17(2)24-25(3)21(20)23-16)22(28)27-13-11-26(12-14-27)10-9-18-7-5-4-6-8-18/h4-8,15H,9-14H2,1-3H3
InChIKeyAFMJAIDTZYTLPK-UHFFFAOYSA-N
XLogP2.59
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 34741949
piperidin-1-yl-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 16620882
[4-(3-methylphenyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 16609903
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 43043093
[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 16622658
(7-fluoro-2-methylquinolin-4-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 39503809
(4-cyclopentylpiperazin-1-yl)-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 56811591
N-(2-aminoethyl)-1,3,6-trimethyl-N-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 120884432
ethyl 1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-4-carboxylate
CID 30755393
[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 95331641
[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 95331642
1,3,6-trimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 38447194

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The IUPAC name of [4-(2-phenylethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone (CID 24627504) is [4-(2-phenylethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone.
What is the SMILES notation for [4-(2-phenylethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The canonical SMILES for [4-(2-phenylethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone is Cc1cc(C(=O)N2CCN(CCc3ccccc3)CC2)c2c(C)nn(C)c2n1.
What is the InChIKey of [4-(2-phenylethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The InChIKey is AFMJAIDTZYTLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-16-15-19(20-17(2)24-25(3)21(20)23-16)22(28)27-13-11-26(12-14-27)10-9-18-7-5-4-6-8-18/h4-8,15H,9-14H2,1-3H3.
What are the key properties of [4-(2-phenylethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
[4-(2-phenylethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone has a molecular weight of 377.49 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 24627504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).