2-(4-methylphenyl)-N-[[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)cyclohexyl]methyl]propanamide

C22H27N5O — CID 110223928

IUPAC2-(4-methylphenyl)-N-[[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)cyclohexyl]methyl]propanamide
SMILESCc1ccc(C(C)C(=O)NCC2CCC(c3[nH]nc4nccnc34)CC2)cc1
InChIInChI=1S/C22H27N5O/c1-14-3-7-17(8-4-14)15(2)22(28)25-13-16-5-9-18(10-6-16)19-20-21(27-26-19)24-12-11-23-20/h3-4,7-8,11-12,15-16,18H,5-6,9-10,13H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyAGUIISVTRGVVBB-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.86
Rot. Bonds5

About 2-(4-methylphenyl)-N-[[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)cyclohexyl]methyl]propanamide

2-(4-methylphenyl)-N-[[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)cyclohexyl]methyl]propanamide (PubChem CID 110223928) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-(4-methylphenyl)-N-[[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)cyclohexyl]methyl]propanamide.

Molecular Properties

Compound Name2-(4-methylphenyl)-N-[[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)cyclohexyl]methyl]propanamide
PubChem CID110223928
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name2-(4-methylphenyl)-N-[[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)cyclohexyl]methyl]propanamide
SMILESCc1ccc(C(C)C(=O)NCC2CCC(c3[nH]nc4nccnc34)CC2)cc1
InChIInChI=1S/C22H27N5O/c1-14-3-7-17(8-4-14)15(2)22(28)25-13-16-5-9-18(10-6-16)19-20-21(27-26-19)24-12-11-23-20/h3-4,7-8,11-12,15-16,18H,5-6,9-10,13H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyAGUIISVTRGVVBB-UHFFFAOYSA-N
XLogP3.86
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-N-[[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)cyclohexyl]methyl]propanamide?
The IUPAC name of 2-(4-methylphenyl)-N-[[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)cyclohexyl]methyl]propanamide (CID 110223928) is 2-(4-methylphenyl)-N-[[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)cyclohexyl]methyl]propanamide.
What is the SMILES notation for 2-(4-methylphenyl)-N-[[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)cyclohexyl]methyl]propanamide?
The canonical SMILES for 2-(4-methylphenyl)-N-[[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)cyclohexyl]methyl]propanamide is Cc1ccc(C(C)C(=O)NCC2CCC(c3[nH]nc4nccnc34)CC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-N-[[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)cyclohexyl]methyl]propanamide?
The InChIKey is AGUIISVTRGVVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-14-3-7-17(8-4-14)15(2)22(28)25-13-16-5-9-18(10-6-16)19-20-21(27-26-19)24-12-11-23-20/h3-4,7-8,11-12,15-16,18H,5-6,9-10,13H2,1-2H3,(H,25,28)(H,24,26,27).
What are the key properties of 2-(4-methylphenyl)-N-[[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)cyclohexyl]methyl]propanamide?
2-(4-methylphenyl)-N-[[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)cyclohexyl]methyl]propanamide has a molecular weight of 377.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-N-[[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)cyclohexyl]methyl]propanamide is sourced from PubChem (CID 110223928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).