[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methylcarbamic acid

C26H34N6O3 — CID 135387857

IUPAC[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methylcarbamic acid
SMILESCC(c1ccccc1)c1nn(C2CCCCO2)c2nc(N3CCC(C)(CNC(=O)O)CC3)cnc12
InChIInChI=1S/C26H34N6O3/c1-18(19-8-4-3-5-9-19)22-23-24(32(30-22)21-10-6-7-15-35-21)29-20(16-27-23)31-13-11-26(2,12-14-31)17-28-25(33)34/h3-5,8-9,16,18,21,28H,6-7,10-15,17H2,1-2H3,(H,33,34)
InChIKeyFTYSZYUGQNFHEY-UHFFFAOYSA-N
MW478.60 g/mol
LogP4.55
Rot. Bonds6

About [4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methylcarbamic acid

[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methylcarbamic acid (PubChem CID 135387857) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is [4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methylcarbamic acid
PubChem CID135387857
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Name[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methylcarbamic acid
SMILESCC(c1ccccc1)c1nn(C2CCCCO2)c2nc(N3CCC(C)(CNC(=O)O)CC3)cnc12
InChIInChI=1S/C26H34N6O3/c1-18(19-8-4-3-5-9-19)22-23-24(32(30-22)21-10-6-7-15-35-21)29-20(16-27-23)31-13-11-26(2,12-14-31)17-28-25(33)34/h3-5,8-9,16,18,21,28H,6-7,10-15,17H2,1-2H3,(H,33,34)
InChIKeyFTYSZYUGQNFHEY-UHFFFAOYSA-N
XLogP4.55
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methylcarbamic acid?
The IUPAC name of [4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methylcarbamic acid (CID 135387857) is [4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methylcarbamic acid is CC(c1ccccc1)c1nn(C2CCCCO2)c2nc(N3CCC(C)(CNC(=O)O)CC3)cnc12.
What is the InChIKey of [4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methylcarbamic acid?
The InChIKey is FTYSZYUGQNFHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-18(19-8-4-3-5-9-19)22-23-24(32(30-22)21-10-6-7-15-35-21)29-20(16-27-23)31-13-11-26(2,12-14-31)17-28-25(33)34/h3-5,8-9,16,18,21,28H,6-7,10-15,17H2,1-2H3,(H,33,34).
What are the key properties of [4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methylcarbamic acid?
[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methylcarbamic acid has a molecular weight of 478.60 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 135387857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).