[1-[3-[(2-amino-3-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid

C25H28N8O4 — CID 135388770

IUPAC[1-[3-[(2-amino-3-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid
SMILESCOc1ccc(Cn2nc(Oc3cccnc3N)c3ncc(N4CCC(C)(NC(=O)O)CC4)nc32)cc1
InChIInChI=1S/C25H28N8O4/c1-25(30-24(34)35)9-12-32(13-10-25)19-14-28-20-22(29-19)33(15-16-5-7-17(36-2)8-6-16)31-23(20)37-18-4-3-11-27-21(18)26/h3-8,11,14,30H,9-10,12-13,15H2,1-2H3,(H2,26,27)(H,34,35)
InChIKeyBDAKIOLDGHGOSM-UHFFFAOYSA-N
MW504.55 g/mol
LogP3.28
Rot. Bonds7

About [1-[3-[(2-amino-3-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid

[1-[3-[(2-amino-3-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid (PubChem CID 135388770) has the molecular formula C25H28N8O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is [1-[3-[(2-amino-3-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[3-[(2-amino-3-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid
PubChem CID135388770
Molecular FormulaC25H28N8O4
Molecular Weight504.55 g/mol
Exact Mass504.22
IUPAC Name[1-[3-[(2-amino-3-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid
SMILESCOc1ccc(Cn2nc(Oc3cccnc3N)c3ncc(N4CCC(C)(NC(=O)O)CC4)nc32)cc1
InChIInChI=1S/C25H28N8O4/c1-25(30-24(34)35)9-12-32(13-10-25)19-14-28-20-22(29-19)33(15-16-5-7-17(36-2)8-6-16)31-23(20)37-18-4-3-11-27-21(18)26/h3-8,11,14,30H,9-10,12-13,15H2,1-2H3,(H2,26,27)(H,34,35)
InChIKeyBDAKIOLDGHGOSM-UHFFFAOYSA-N
XLogP3.28
TPSA153.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[(2-amino-3-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?
The IUPAC name of [1-[3-[(2-amino-3-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid (CID 135388770) is [1-[3-[(2-amino-3-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[3-[(2-amino-3-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[3-[(2-amino-3-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid is COc1ccc(Cn2nc(Oc3cccnc3N)c3ncc(N4CCC(C)(NC(=O)O)CC4)nc32)cc1.
What is the InChIKey of [1-[3-[(2-amino-3-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?
The InChIKey is BDAKIOLDGHGOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O4/c1-25(30-24(34)35)9-12-32(13-10-25)19-14-28-20-22(29-19)33(15-16-5-7-17(36-2)8-6-16)31-23(20)37-18-4-3-11-27-21(18)26/h3-8,11,14,30H,9-10,12-13,15H2,1-2H3,(H2,26,27)(H,34,35).
What are the key properties of [1-[3-[(2-amino-3-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?
[1-[3-[(2-amino-3-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid has a molecular weight of 504.55 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(2-amino-3-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid is sourced from PubChem (CID 135388770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).