[1-[3-[(3-bromo-5-chloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid

C25H25BrClN7O4 — CID 135388926

IUPAC[1-[3-[(3-bromo-5-chloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid
SMILESCOc1ccc(Cn2nc(Oc3c(Cl)cncc3Br)c3ncc(N4CCC(C)(NC(=O)O)CC4)nc32)cc1
InChIInChI=1S/C25H25BrClN7O4/c1-25(31-24(35)36)7-9-33(10-8-25)19-13-29-20-22(30-19)34(14-15-3-5-16(37-2)6-4-15)32-23(20)38-21-17(26)11-28-12-18(21)27/h3-6,11-13,31H,7-10,14H2,1-2H3,(H,35,36)
InChIKeyRIORSPGMXBNJPC-UHFFFAOYSA-N
MW602.88 g/mol
LogP5.11
Rot. Bonds7

About [1-[3-[(3-bromo-5-chloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid

[1-[3-[(3-bromo-5-chloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid (PubChem CID 135388926) has the molecular formula C25H25BrClN7O4 and a molecular weight of 602.88 g/mol. Its IUPAC name is [1-[3-[(3-bromo-5-chloro-4-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-[(3-bromo-5-chloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid
PubChem CID135388926
Molecular FormulaC25H25BrClN7O4
Molecular Weight602.88 g/mol
Exact Mass601.08
IUPAC Name[1-[3-[(3-bromo-5-chloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid
SMILESCOc1ccc(Cn2nc(Oc3c(Cl)cncc3Br)c3ncc(N4CCC(C)(NC(=O)O)CC4)nc32)cc1
InChIInChI=1S/C25H25BrClN7O4/c1-25(31-24(35)36)7-9-33(10-8-25)19-13-29-20-22(30-19)34(14-15-3-5-16(37-2)6-4-15)32-23(20)38-21-17(26)11-28-12-18(21)27/h3-6,11-13,31H,7-10,14H2,1-2H3,(H,35,36)
InChIKeyRIORSPGMXBNJPC-UHFFFAOYSA-N
XLogP5.11
TPSA127.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.88
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[(3-bromo-5-chloro-4-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-[(3-bromo-5-chloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid (CID 135388926) is [1-[3-[(3-bromo-5-chloro-4-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-[(3-bromo-5-chloro-4-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-[(3-bromo-5-chloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid is COc1ccc(Cn2nc(Oc3c(Cl)cncc3Br)c3ncc(N4CCC(C)(NC(=O)O)CC4)nc32)cc1.
What is the InChIKey of [1-[3-[(3-bromo-5-chloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?
The InChIKey is RIORSPGMXBNJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrClN7O4/c1-25(31-24(35)36)7-9-33(10-8-25)19-13-29-20-22(30-19)34(14-15-3-5-16(37-2)6-4-15)32-23(20)38-21-17(26)11-28-12-18(21)27/h3-6,11-13,31H,7-10,14H2,1-2H3,(H,35,36).
What are the key properties of [1-[3-[(3-bromo-5-chloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?
[1-[3-[(3-bromo-5-chloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid has a molecular weight of 602.88 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(3-bromo-5-chloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid is sourced from PubChem (CID 135388926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).