bis(N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]butanamide);N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]-N-methylbutanamide;N-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]thian-3-yl]propanamide

C104H112N24O11S — CID 158544955

IUPACbis(N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]butanamide);N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]-N-methylbutanamide;N-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]thian-3-yl]propanamide
SMILESCCC(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)SC1.CCCC(=O)N(C)CC1CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CO1.CCCC(=O)NCC1CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CO1.CCCC(=O)NCC1CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CO1
InChIInChI=1S/C27H30N6O3.2C26H28N6O3.C25H26N6O2S/c1-3-7-23(34)32(2)15-22-14-19(16-35-22)33-27-24(26(28)29-17-30-27)25(31-33)18-10-12-21(13-11-18)36-20-8-5-4-6-9-20;2*1-2-6-22(33)28-14-21-13-18(15-34-21)32-26-23(25(27)29-16-30-26)24(31-32)17-9-11-20(12-10-17)35-19-7-4-3-5-8-19;1-2-20(32)29-17-10-13-21(34-14-17)31-25-22(24(26)27-15-28-25)23(30-31)16-8-11-19(12-9-16)33-18-6-4-3-5-7-18/h4-6,8-13,17,19,22H,3,7,14-16H2,1-2H3,(H2,28,29,30);2*3-5,7-12,16,18,21H,2,6,13-15H2,1H3,(H,28,33)(H2,27,29,30);3-9,11-12,15,17,21H,2,10,13-14H2,1H3,(H,29,32)(H2,26,27,28)
InChIKeyHOZNFTFAQWDNCM-UHFFFAOYSA-N
MW1906.26 g/mol
LogP17.47
Rot. Bonds30

About bis(N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]butanamide);N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]-N-methylbutanamide;N-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]thian-3-yl]propanamide

bis(N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]butanamide);N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]-N-methylbutanamide;N-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]thian-3-yl]propanamide (PubChem CID 158544955) has the molecular formula C104H112N24O11S and a molecular weight of 1906.26 g/mol. Its IUPAC name is bis(N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]butanamide);N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]-N-methylbutanamide;N-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]thian-3-yl]propanamide.

Molecular Properties

Compound Namebis(N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]butanamide);N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]-N-methylbutanamide;N-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]thian-3-yl]propanamide
PubChem CID158544955
Molecular FormulaC104H112N24O11S
Molecular Weight1906.26 g/mol
Exact Mass1904.87
IUPAC Namebis(N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]butanamide);N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]-N-methylbutanamide;N-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]thian-3-yl]propanamide
SMILESCCC(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)SC1.CCCC(=O)N(C)CC1CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CO1.CCCC(=O)NCC1CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CO1.CCCC(=O)NCC1CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CO1
InChIInChI=1S/C27H30N6O3.2C26H28N6O3.C25H26N6O2S/c1-3-7-23(34)32(2)15-22-14-19(16-35-22)33-27-24(26(28)29-17-30-27)25(31-33)18-10-12-21(13-11-18)36-20-8-5-4-6-9-20;2*1-2-6-22(33)28-14-21-13-18(15-34-21)32-26-23(25(27)29-16-30-26)24(31-32)17-9-11-20(12-10-17)35-19-7-4-3-5-8-19;1-2-20(32)29-17-10-13-21(34-14-17)31-25-22(24(26)27-15-28-25)23(30-31)16-8-11-19(12-9-16)33-18-6-4-3-5-7-18/h4-6,8-13,17,19,22H,3,7,14-16H2,1-2H3,(H2,28,29,30);2*3-5,7-12,16,18,21H,2,6,13-15H2,1H3,(H,28,33)(H2,27,29,30);3-9,11-12,15,17,21H,2,10,13-14H2,1H3,(H,29,32)(H2,26,27,28)
InChIKeyHOZNFTFAQWDNCM-UHFFFAOYSA-N
XLogP17.47
TPSA450.70 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds30
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001906.26
LogP ≤ 517.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Analyze bis(N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]butanamide);N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]-N-methylbutanamide;N-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]thian-3-yl]propanamide with MolForge

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Related Compounds

N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-[[2-[[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]amino]-2-oxoethyl]disulfanyl]acetamide
CID 118494277
N-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 168195971
N-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 176733051
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 176733064
Ibrutinib impurity 6
CID 141462225
N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(4-tert-butylphenyl)acetamide;N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)acetamide;N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
CID 157056500
PP-biotin
CID 91754611
1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(2-hydroxyethylamino)propan-1-one;tert-butyl N-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropyl]-N-(2-hydroxyethyl)carbamate
CID 18761467
(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one
CID 58223270
1-((R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)piperidin-1-yl)-3-((S)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)piperidin-1-yl)propan-1-one
CID 67095344
1,3-Bis[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]propan-1-one
CID 67095345
Ibrutinib dimer
CID 68368145

Frequently Asked Questions

What is the IUPAC name of bis(N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]butanamide);N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]-N-methylbutanamide;N-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]thian-3-yl]propanamide?
The IUPAC name of bis(N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]butanamide);N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]-N-methylbutanamide;N-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]thian-3-yl]propanamide (CID 158544955) is bis(N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]butanamide);N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]-N-methylbutanamide;N-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]thian-3-yl]propanamide.
What is the SMILES notation for bis(N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]butanamide);N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]-N-methylbutanamide;N-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]thian-3-yl]propanamide?
The canonical SMILES for bis(N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]butanamide);N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]-N-methylbutanamide;N-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]thian-3-yl]propanamide is CCC(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)SC1.CCCC(=O)N(C)CC1CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CO1.CCCC(=O)NCC1CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CO1.CCCC(=O)NCC1CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CO1.
What is the InChIKey of bis(N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]butanamide);N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]-N-methylbutanamide;N-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]thian-3-yl]propanamide?
The InChIKey is HOZNFTFAQWDNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3.2C26H28N6O3.C25H26N6O2S/c1-3-7-23(34)32(2)15-22-14-19(16-35-22)33-27-24(26(28)29-17-30-27)25(31-33)18-10-12-21(13-11-18)36-20-8-5-4-6-9-20;2*1-2-6-22(33)28-14-21-13-18(15-34-21)32-26-23(25(27)29-16-30-26)24(31-32)17-9-11-20(12-10-17)35-19-7-4-3-5-8-19;1-2-20(32)29-17-10-13-21(34-14-17)31-25-22(24(26)27-15-28-25)23(30-31)16-8-11-19(12-9-16)33-18-6-4-3-5-7-18/h4-6,8-13,17,19,22H,3,7,14-16H2,1-2H3,(H2,28,29,30);2*3-5,7-12,16,18,21H,2,6,13-15H2,1H3,(H,28,33)(H2,27,29,30);3-9,11-12,15,17,21H,2,10,13-14H2,1H3,(H,29,32)(H2,26,27,28).
What are the key properties of bis(N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]butanamide);N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]-N-methylbutanamide;N-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]thian-3-yl]propanamide?
bis(N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]butanamide);N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]-N-methylbutanamide;N-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]thian-3-yl]propanamide has a molecular weight of 1906.26 g/mol, XLogP of 17.47, 30 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]butanamide);N-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl]-N-methylbutanamide;N-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]thian-3-yl]propanamide is sourced from PubChem (CID 158544955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).