3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one

C49H50N12O3 — CID 58223325

IUPAC3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one
SMILESCN(C)CC(CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ccnc32)C1
InChIInChI=1S/C49H50N12O3/c1-57(2)28-36(58-25-22-34(29-58)60-48-43(41(50)21-24-52-48)45(55-60)32-13-17-39(18-14-32)63-37-9-5-3-6-10-37)27-42(62)59-26-23-35(30-59)61-49-44(47(51)53-31-54-49)46(56-61)33-15-19-40(20-16-33)64-38-11-7-4-8-12-38/h3-21,24,31,34-36H,22-23,25-30H2,1-2H3,(H2,50,52)(H2,51,53,54)/t34?,35-,36?/m1/s1
InChIKeyQDNZBAFZHCPZPD-OXKMBYBQSA-N
MW855.02 g/mol
LogP7.69
Rot. Bonds13

About 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one

3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one (PubChem CID 58223325) has the molecular formula C49H50N12O3 and a molecular weight of 855.02 g/mol. Its IUPAC name is 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one.

Molecular Properties

Compound Name3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one
PubChem CID58223325
Molecular FormulaC49H50N12O3
Molecular Weight855.02 g/mol
Exact Mass854.41
IUPAC Name3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one
SMILESCN(C)CC(CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ccnc32)C1
InChIInChI=1S/C49H50N12O3/c1-57(2)28-36(58-25-22-34(29-58)60-48-43(41(50)21-24-52-48)45(55-60)32-13-17-39(18-14-32)63-37-9-5-3-6-10-37)27-42(62)59-26-23-35(30-59)61-49-44(47(51)53-31-54-49)46(56-61)33-15-19-40(20-16-33)64-38-11-7-4-8-12-38/h3-21,24,31,34-36H,22-23,25-30H2,1-2H3,(H2,50,52)(H2,51,53,54)/t34?,35-,36?/m1/s1
InChIKeyQDNZBAFZHCPZPD-OXKMBYBQSA-N
XLogP7.69
TPSA171.60 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.02
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one?
The IUPAC name of 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one (CID 58223325) is 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one.
What is the SMILES notation for 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one?
The canonical SMILES for 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one is CN(C)CC(CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ccnc32)C1.
What is the InChIKey of 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one?
The InChIKey is QDNZBAFZHCPZPD-OXKMBYBQSA-N. The full InChI is InChI=1S/C49H50N12O3/c1-57(2)28-36(58-25-22-34(29-58)60-48-43(41(50)21-24-52-48)45(55-60)32-13-17-39(18-14-32)63-37-9-5-3-6-10-37)27-42(62)59-26-23-35(30-59)61-49-44(47(51)53-31-54-49)46(56-61)33-15-19-40(20-16-33)64-38-11-7-4-8-12-38/h3-21,24,31,34-36H,22-23,25-30H2,1-2H3,(H2,50,52)(H2,51,53,54)/t34?,35-,36?/m1/s1.
What are the key properties of 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one?
3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one has a molecular weight of 855.02 g/mol, XLogP of 7.69, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one is sourced from PubChem (CID 58223325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).