6-[2-[6-(3H-benzimidazol-5-yl)-5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-2-yl]-1,3-benzoxazol-5-yl]-2-[3-[5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-6-yl]phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-one

C50H28N18O4 — CID 123231866

IUPAC6-[2-[6-(3H-benzimidazol-5-yl)-5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-2-yl]-1,3-benzoxazol-5-yl]-2-[3-[5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-6-yl]phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-one
SMILESO=c1c2nccnc2c(-c2cn[nH]c2)cn1-c1cccc(-c2cnc3c(=O)n(-c4ccc5oc(-c6cnc7c(=O)n(-c8ccc9nc[nH]c9c8)cc(-c8cn[nH]c8)c7n6)nc5c4)cc(-c4cn[nH]c4)c3n2)c1
InChIInChI=1S/C50H28N18O4/c69-48-44-41(51-8-9-52-44)32(26-13-57-58-14-26)21-66(48)29-3-1-2-25(10-29)38-19-53-45-42(63-38)33(27-15-59-60-16-27)22-68(49(45)70)31-5-7-40-37(12-31)65-47(72-40)39-20-54-46-43(64-39)34(28-17-61-62-18-28)23-67(50(46)71)30-4-6-35-36(11-30)56-24-55-35/h1-24H,(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyMCQKTZPCKHUXJN-UHFFFAOYSA-N
MW944.90 g/mol
LogP6.49
Rot. Bonds8

About 6-[2-[6-(3H-benzimidazol-5-yl)-5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-2-yl]-1,3-benzoxazol-5-yl]-2-[3-[5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-6-yl]phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-one

6-[2-[6-(3H-benzimidazol-5-yl)-5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-2-yl]-1,3-benzoxazol-5-yl]-2-[3-[5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-6-yl]phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-one (PubChem CID 123231866) has the molecular formula C50H28N18O4 and a molecular weight of 944.90 g/mol. Its IUPAC name is 6-[2-[6-(3H-benzimidazol-5-yl)-5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-2-yl]-1,3-benzoxazol-5-yl]-2-[3-[5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-6-yl]phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-one.

Molecular Properties

Compound Name6-[2-[6-(3H-benzimidazol-5-yl)-5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-2-yl]-1,3-benzoxazol-5-yl]-2-[3-[5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-6-yl]phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-one
PubChem CID123231866
Molecular FormulaC50H28N18O4
Molecular Weight944.90 g/mol
Exact Mass944.25
IUPAC Name6-[2-[6-(3H-benzimidazol-5-yl)-5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-2-yl]-1,3-benzoxazol-5-yl]-2-[3-[5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-6-yl]phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-one
SMILESO=c1c2nccnc2c(-c2cn[nH]c2)cn1-c1cccc(-c2cnc3c(=O)n(-c4ccc5oc(-c6cnc7c(=O)n(-c8ccc9nc[nH]c9c8)cc(-c8cn[nH]c8)c7n6)nc5c4)cc(-c4cn[nH]c4)c3n2)c1
InChIInChI=1S/C50H28N18O4/c69-48-44-41(51-8-9-52-44)32(26-13-57-58-14-26)21-66(48)29-3-1-2-25(10-29)38-19-53-45-42(63-38)33(27-15-59-60-16-27)22-68(49(45)70)31-5-7-40-37(12-31)65-47(72-40)39-20-54-46-43(64-39)34(28-17-61-62-18-28)23-67(50(46)71)30-4-6-35-36(11-30)56-24-55-35/h1-24H,(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyMCQKTZPCKHUXJN-UHFFFAOYSA-N
XLogP6.49
TPSA284.09 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.90
LogP ≤ 56.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 6-[2-[6-(3H-benzimidazol-5-yl)-5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-2-yl]-1,3-benzoxazol-5-yl]-2-[3-[5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-6-yl]phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-one with MolForge

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Launch Full Analysis

Related Compounds

N-(2-morpholin-4-yl-5-piperidin-1-yl-1,3-benzoxazol-6-yl)-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
CID 71541802
US11767323, Example 26
CID 169429052
N-[5-[4-fluoro-7-[4-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
CID 145032836
[(4S)-4-(4-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[6-(4-fluoropiperidin-1-yl)pyrazolo[1,5-a]pyridin-3-yl]methanone
CID 169162775
[5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 169162805
[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[6-(4-fluoropiperidin-1-yl)pyrazolo[1,5-a]pyridin-3-yl]methanone
CID 169162808
[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(6-pyridin-2-ylpyrazolo[1,5-a]pyridin-3-yl)methanone
CID 169162810
[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[6-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyridin-3-yl]methanone
CID 169162845
[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-methyl-6-(methylamino)pyrazolo[1,5-a]pyridin-3-yl]methanone
CID 169162846
[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methanone
CID 169162901
[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[6-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-3-yl]methanone
CID 169162922
[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-methyl-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 169162933

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-(3H-benzimidazol-5-yl)-5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-2-yl]-1,3-benzoxazol-5-yl]-2-[3-[5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-6-yl]phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-one?
The IUPAC name of 6-[2-[6-(3H-benzimidazol-5-yl)-5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-2-yl]-1,3-benzoxazol-5-yl]-2-[3-[5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-6-yl]phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-one (CID 123231866) is 6-[2-[6-(3H-benzimidazol-5-yl)-5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-2-yl]-1,3-benzoxazol-5-yl]-2-[3-[5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-6-yl]phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-one.
What is the SMILES notation for 6-[2-[6-(3H-benzimidazol-5-yl)-5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-2-yl]-1,3-benzoxazol-5-yl]-2-[3-[5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-6-yl]phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-one?
The canonical SMILES for 6-[2-[6-(3H-benzimidazol-5-yl)-5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-2-yl]-1,3-benzoxazol-5-yl]-2-[3-[5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-6-yl]phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-one is O=c1c2nccnc2c(-c2cn[nH]c2)cn1-c1cccc(-c2cnc3c(=O)n(-c4ccc5oc(-c6cnc7c(=O)n(-c8ccc9nc[nH]c9c8)cc(-c8cn[nH]c8)c7n6)nc5c4)cc(-c4cn[nH]c4)c3n2)c1.
What is the InChIKey of 6-[2-[6-(3H-benzimidazol-5-yl)-5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-2-yl]-1,3-benzoxazol-5-yl]-2-[3-[5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-6-yl]phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-one?
The InChIKey is MCQKTZPCKHUXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N18O4/c69-48-44-41(51-8-9-52-44)32(26-13-57-58-14-26)21-66(48)29-3-1-2-25(10-29)38-19-53-45-42(63-38)33(27-15-59-60-16-27)22-68(49(45)70)31-5-7-40-37(12-31)65-47(72-40)39-20-54-46-43(64-39)34(28-17-61-62-18-28)23-67(50(46)71)30-4-6-35-36(11-30)56-24-55-35/h1-24H,(H,55,56)(H,57,58)(H,59,60)(H,61,62).
What are the key properties of 6-[2-[6-(3H-benzimidazol-5-yl)-5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-2-yl]-1,3-benzoxazol-5-yl]-2-[3-[5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-6-yl]phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-one?
6-[2-[6-(3H-benzimidazol-5-yl)-5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-2-yl]-1,3-benzoxazol-5-yl]-2-[3-[5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-6-yl]phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-one has a molecular weight of 944.90 g/mol, XLogP of 6.49, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[6-(3H-benzimidazol-5-yl)-5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-2-yl]-1,3-benzoxazol-5-yl]-2-[3-[5-oxo-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-6-yl]phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-one is sourced from PubChem (CID 123231866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).