[3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methyl-4-[6-[7-oxo-5-[[5-[2-[6-[7-oxo-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-6-yl]-3,4-dihydro-2H-1,4-benzoxazin-8-yl]ethylcarbamoyl]-1,3,4-oxadiazol-2-yl]amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-6-yl]quinolin-8-yl]butanoate

C97H77N21O9 — CID 166703740

IUPAC[3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methyl-4-[6-[7-oxo-5-[[5-[2-[6-[7-oxo-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-6-yl]-3,4-dihydro-2H-1,4-benzoxazin-8-yl]ethylcarbamoyl]-1,3,4-oxadiazol-2-yl]amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-6-yl]quinolin-8-yl]butanoate
SMILESCOc1ccc(-c2c(Nc3ccn(COC(=O)[C@@H](N)C(C)Cc4cc(-c5c(Nc6nnc(C(=O)NCCc7cc(-c8c(Nc9ccccn9)[nH]c9c(-c%10ccccc%10)c(-c%10ccccc%10)nn9c8=O)cc8c7OCCN8)o6)[nH]c6c(-c7ccccc7)c(-c7ccccc7)nn6c5=O)cc5cccnc45)n3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIInChI=1S/C97H77N21O9/c1-56(79(98)96(123)126-55-115-48-43-72(111-115)104-85-76(60-38-40-69(124-2)41-39-60)93(120)116-88(105-85)73(57-24-9-3-10-25-57)81(112-116)61-30-15-6-16-31-61)50-68-53-66(51-64-36-23-45-101-80(64)68)77-87(107-90-75(59-28-13-5-14-29-59)83(114-118(90)94(77)121)63-34-19-8-20-35-63)108-97-110-109-92(127-97)91(119)102-46-42-65-52-67(54-70-84(65)125-49-47-99-70)78-86(103-71-37-21-22-44-100-71)106-89-74(58-26-11-4-12-27-58)82(113-117(89)95(78)122)62-32-17-7-18-33-62/h3-41,43-45,48,51-54,56,79,99,105-107H,42,46-47,49-50,55,98H2,1-2H3,(H,100,103)(H,102,119)(H,104,111)(H,108,110)/t56?,79-/m0/s1
InChIKeyZSGVWGXMSJIOSL-HKBISIRCSA-N
MW1680.82 g/mol
LogP15.94
Rot. Bonds26

About [3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methyl-4-[6-[7-oxo-5-[[5-[2-[6-[7-oxo-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-6-yl]-3,4-dihydro-2H-1,4-benzoxazin-8-yl]ethylcarbamoyl]-1,3,4-oxadiazol-2-yl]amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-6-yl]quinolin-8-yl]butanoate

[3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methyl-4-[6-[7-oxo-5-[[5-[2-[6-[7-oxo-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-6-yl]-3,4-dihydro-2H-1,4-benzoxazin-8-yl]ethylcarbamoyl]-1,3,4-oxadiazol-2-yl]amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-6-yl]quinolin-8-yl]butanoate (PubChem CID 166703740) has the molecular formula C97H77N21O9 and a molecular weight of 1680.82 g/mol. Its IUPAC name is [3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methyl-4-[6-[7-oxo-5-[[5-[2-[6-[7-oxo-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-6-yl]-3,4-dihydro-2H-1,4-benzoxazin-8-yl]ethylcarbamoyl]-1,3,4-oxadiazol-2-yl]amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-6-yl]quinolin-8-yl]butanoate.

Molecular Properties

Compound Name[3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methyl-4-[6-[7-oxo-5-[[5-[2-[6-[7-oxo-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-6-yl]-3,4-dihydro-2H-1,4-benzoxazin-8-yl]ethylcarbamoyl]-1,3,4-oxadiazol-2-yl]amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-6-yl]quinolin-8-yl]butanoate
PubChem CID166703740
Molecular FormulaC97H77N21O9
Molecular Weight1680.82 g/mol
Exact Mass1679.62
IUPAC Name[3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methyl-4-[6-[7-oxo-5-[[5-[2-[6-[7-oxo-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-6-yl]-3,4-dihydro-2H-1,4-benzoxazin-8-yl]ethylcarbamoyl]-1,3,4-oxadiazol-2-yl]amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-6-yl]quinolin-8-yl]butanoate
SMILESCOc1ccc(-c2c(Nc3ccn(COC(=O)[C@@H](N)C(C)Cc4cc(-c5c(Nc6nnc(C(=O)NCCc7cc(-c8c(Nc9ccccn9)[nH]c9c(-c%10ccccc%10)c(-c%10ccccc%10)nn9c8=O)cc8c7OCCN8)o6)[nH]c6c(-c7ccccc7)c(-c7ccccc7)nn6c5=O)cc5cccnc45)n3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIInChI=1S/C97H77N21O9/c1-56(79(98)96(123)126-55-115-48-43-72(111-115)104-85-76(60-38-40-69(124-2)41-39-60)93(120)116-88(105-85)73(57-24-9-3-10-25-57)81(112-116)61-30-15-6-16-31-61)50-68-53-66(51-64-36-23-45-101-80(64)68)77-87(107-90-75(59-28-13-5-14-29-59)83(114-118(90)94(77)121)63-34-19-8-20-35-63)108-97-110-109-92(127-97)91(119)102-46-42-65-52-67(54-70-84(65)125-49-47-99-70)78-86(103-71-37-21-22-44-100-71)106-89-74(58-26-11-4-12-27-58)82(113-117(89)95(78)122)62-32-17-7-18-33-62/h3-41,43-45,48,51-54,56,79,99,105-107H,42,46-47,49-50,55,98H2,1-2H3,(H,100,103)(H,102,119)(H,104,111)(H,108,110)/t56?,79-/m0/s1
InChIKeyZSGVWGXMSJIOSL-HKBISIRCSA-N
XLogP15.94
TPSA381.00 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds26
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001680.82
LogP ≤ 515.94
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Analyze [3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methyl-4-[6-[7-oxo-5-[[5-[2-[6-[7-oxo-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-6-yl]-3,4-dihydro-2H-1,4-benzoxazin-8-yl]ethylcarbamoyl]-1,3,4-oxadiazol-2-yl]amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-6-yl]quinolin-8-yl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

6-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-2-carboxylic acid
CID 137277917
6-(4-methoxyphenyl)-2,3-diphenyl-5-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]amino]-4H-pyrazolo[1,5-a]pyridin-7-one
CID 160941952
4-methoxy-N-(2-quinolin-8-ylethyl)benzamide
CID 18149251
6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyridin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134307447
4-(4-methoxyphenyl)-3-phenyl-2-pyridin-2-yl-5-(pyridin-2-ylamino)pyrazolo[1,5-a]pyrimidin-7-one
CID 175783605
1-(4-methoxyphenyl)-3-phenyl-N-(2-pyridin-2-ylethyl)pyrazole-5-carboxamide
CID 42754625
(2R)-2-amino-N-(2-quinolin-8-ylethyl)propanamide
CID 78983595
5-(4-methoxyphenyl)-N-(2-quinolin-8-ylethyl)-1H-pyrazole-4-carboxamide
CID 78836646
N-[2-(4-methoxyphenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide
CID 110390918
5-(4-methoxyphenyl)-7-propan-2-ylpyrido[2,3-d]pyridazin-8-one
CID 19700923
(2S)-2-amino-3-methyl-N-(2-quinolin-8-ylethyl)butanamide
CID 81427163
8-(4-methoxyphenyl)-6-phenylpyrido[2,3-d]pyridazin-5-one
CID 19700943

Frequently Asked Questions

What is the IUPAC name of [3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methyl-4-[6-[7-oxo-5-[[5-[2-[6-[7-oxo-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-6-yl]-3,4-dihydro-2H-1,4-benzoxazin-8-yl]ethylcarbamoyl]-1,3,4-oxadiazol-2-yl]amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-6-yl]quinolin-8-yl]butanoate?
The IUPAC name of [3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methyl-4-[6-[7-oxo-5-[[5-[2-[6-[7-oxo-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-6-yl]-3,4-dihydro-2H-1,4-benzoxazin-8-yl]ethylcarbamoyl]-1,3,4-oxadiazol-2-yl]amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-6-yl]quinolin-8-yl]butanoate (CID 166703740) is [3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methyl-4-[6-[7-oxo-5-[[5-[2-[6-[7-oxo-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-6-yl]-3,4-dihydro-2H-1,4-benzoxazin-8-yl]ethylcarbamoyl]-1,3,4-oxadiazol-2-yl]amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-6-yl]quinolin-8-yl]butanoate.
What is the SMILES notation for [3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methyl-4-[6-[7-oxo-5-[[5-[2-[6-[7-oxo-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-6-yl]-3,4-dihydro-2H-1,4-benzoxazin-8-yl]ethylcarbamoyl]-1,3,4-oxadiazol-2-yl]amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-6-yl]quinolin-8-yl]butanoate?
The canonical SMILES for [3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methyl-4-[6-[7-oxo-5-[[5-[2-[6-[7-oxo-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-6-yl]-3,4-dihydro-2H-1,4-benzoxazin-8-yl]ethylcarbamoyl]-1,3,4-oxadiazol-2-yl]amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-6-yl]quinolin-8-yl]butanoate is COc1ccc(-c2c(Nc3ccn(COC(=O)[C@@H](N)C(C)Cc4cc(-c5c(Nc6nnc(C(=O)NCCc7cc(-c8c(Nc9ccccn9)[nH]c9c(-c%10ccccc%10)c(-c%10ccccc%10)nn9c8=O)cc8c7OCCN8)o6)[nH]c6c(-c7ccccc7)c(-c7ccccc7)nn6c5=O)cc5cccnc45)n3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1.
What is the InChIKey of [3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methyl-4-[6-[7-oxo-5-[[5-[2-[6-[7-oxo-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-6-yl]-3,4-dihydro-2H-1,4-benzoxazin-8-yl]ethylcarbamoyl]-1,3,4-oxadiazol-2-yl]amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-6-yl]quinolin-8-yl]butanoate?
The InChIKey is ZSGVWGXMSJIOSL-HKBISIRCSA-N. The full InChI is InChI=1S/C97H77N21O9/c1-56(79(98)96(123)126-55-115-48-43-72(111-115)104-85-76(60-38-40-69(124-2)41-39-60)93(120)116-88(105-85)73(57-24-9-3-10-25-57)81(112-116)61-30-15-6-16-31-61)50-68-53-66(51-64-36-23-45-101-80(64)68)77-87(107-90-75(59-28-13-5-14-29-59)83(114-118(90)94(77)121)63-34-19-8-20-35-63)108-97-110-109-92(127-97)91(119)102-46-42-65-52-67(54-70-84(65)125-49-47-99-70)78-86(103-71-37-21-22-44-100-71)106-89-74(58-26-11-4-12-27-58)82(113-117(89)95(78)122)62-32-17-7-18-33-62/h3-41,43-45,48,51-54,56,79,99,105-107H,42,46-47,49-50,55,98H2,1-2H3,(H,100,103)(H,102,119)(H,104,111)(H,108,110)/t56?,79-/m0/s1.
What are the key properties of [3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methyl-4-[6-[7-oxo-5-[[5-[2-[6-[7-oxo-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-6-yl]-3,4-dihydro-2H-1,4-benzoxazin-8-yl]ethylcarbamoyl]-1,3,4-oxadiazol-2-yl]amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-6-yl]quinolin-8-yl]butanoate?
[3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methyl-4-[6-[7-oxo-5-[[5-[2-[6-[7-oxo-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-6-yl]-3,4-dihydro-2H-1,4-benzoxazin-8-yl]ethylcarbamoyl]-1,3,4-oxadiazol-2-yl]amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-6-yl]quinolin-8-yl]butanoate has a molecular weight of 1680.82 g/mol, XLogP of 15.94, 26 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methyl-4-[6-[7-oxo-5-[[5-[2-[6-[7-oxo-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-6-yl]-3,4-dihydro-2H-1,4-benzoxazin-8-yl]ethylcarbamoyl]-1,3,4-oxadiazol-2-yl]amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-6-yl]quinolin-8-yl]butanoate is sourced from PubChem (CID 166703740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).