4-[2-[[9-propan-2-yl-2-[6-[3-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]-2H-indazol-5-yl]-3-pyridinyl]purin-6-yl]amino]propyl]phenol

C44H44N14O — CID 123382029

IUPAC4-[2-[[9-propan-2-yl-2-[6-[3-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]-2H-indazol-5-yl]-3-pyridinyl]purin-6-yl]amino]propyl]phenol
SMILESCC(Cc1ccc(O)cc1)Nc1nc(-c2ccc(-c3ccc4n[nH]c(CCNc5nc(-c6cccnc6)nc6c5ncn6C(C)C)c4c3)nc2)nc2c1ncn2C(C)C
InChIInChI=1S/C44H44N14O/c1-25(2)57-23-48-37-41(51-39(53-43(37)57)30-7-6-17-45-21-30)46-18-16-36-33-20-29(10-15-35(33)55-56-36)34-14-11-31(22-47-34)40-52-42(38-44(54-40)58(24-49-38)26(3)4)50-27(5)19-28-8-12-32(59)13-9-28/h6-15,17,20-27,59H,16,18-19H2,1-5H3,(H,55,56)(H,46,51,53)(H,50,52,54)
InChIKeyZUVVDIBXPQXZCA-UHFFFAOYSA-N
MW784.93 g/mol
LogP8.20
Rot. Bonds13

About 4-[2-[[9-propan-2-yl-2-[6-[3-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]-2H-indazol-5-yl]-3-pyridinyl]purin-6-yl]amino]propyl]phenol

4-[2-[[9-propan-2-yl-2-[6-[3-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]-2H-indazol-5-yl]-3-pyridinyl]purin-6-yl]amino]propyl]phenol (PubChem CID 123382029) has the molecular formula C44H44N14O and a molecular weight of 784.93 g/mol. Its IUPAC name is 4-[2-[[9-propan-2-yl-2-[6-[3-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]-2H-indazol-5-yl]-3-pyridinyl]purin-6-yl]amino]propyl]phenol.

Molecular Properties

Compound Name4-[2-[[9-propan-2-yl-2-[6-[3-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]-2H-indazol-5-yl]-3-pyridinyl]purin-6-yl]amino]propyl]phenol
PubChem CID123382029
Molecular FormulaC44H44N14O
Molecular Weight784.93 g/mol
Exact Mass784.38
IUPAC Name4-[2-[[9-propan-2-yl-2-[6-[3-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]-2H-indazol-5-yl]-3-pyridinyl]purin-6-yl]amino]propyl]phenol
SMILESCC(Cc1ccc(O)cc1)Nc1nc(-c2ccc(-c3ccc4n[nH]c(CCNc5nc(-c6cccnc6)nc6c5ncn6C(C)C)c4c3)nc2)nc2c1ncn2C(C)C
InChIInChI=1S/C44H44N14O/c1-25(2)57-23-48-37-41(51-39(53-43(37)57)30-7-6-17-45-21-30)46-18-16-36-33-20-29(10-15-35(33)55-56-36)34-14-11-31(22-47-34)40-52-42(38-44(54-40)58(24-49-38)26(3)4)50-27(5)19-28-8-12-32(59)13-9-28/h6-15,17,20-27,59H,16,18-19H2,1-5H3,(H,55,56)(H,46,51,53)(H,50,52,54)
InChIKeyZUVVDIBXPQXZCA-UHFFFAOYSA-N
XLogP8.20
TPSA185.95 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.93
LogP ≤ 58.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 4-[2-[[9-propan-2-yl-2-[6-[3-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]-2H-indazol-5-yl]-3-pyridinyl]purin-6-yl]amino]propyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880075
3-(7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880076
3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 46880102
5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenol
CID 46880104
4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)phenol
CID 136235684
5-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-ol
CID 136937840
5-(3-(1H-Benzo[D]imidazol-2-YL)-1H-indazol-5-YL)-4-methylpyridin-3-OL
CID 135484456
US10071079, Example 497
CID 132272362
US10730882, Example 35
CID 135281149
US10172858, Table 2.44
CID 136088628
US10022376, Example 113
CID 136215106
4-[6-[3-(1H-pyrazol-5-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol
CID 162651271

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[9-propan-2-yl-2-[6-[3-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]-2H-indazol-5-yl]-3-pyridinyl]purin-6-yl]amino]propyl]phenol?
The IUPAC name of 4-[2-[[9-propan-2-yl-2-[6-[3-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]-2H-indazol-5-yl]-3-pyridinyl]purin-6-yl]amino]propyl]phenol (CID 123382029) is 4-[2-[[9-propan-2-yl-2-[6-[3-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]-2H-indazol-5-yl]-3-pyridinyl]purin-6-yl]amino]propyl]phenol.
What is the SMILES notation for 4-[2-[[9-propan-2-yl-2-[6-[3-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]-2H-indazol-5-yl]-3-pyridinyl]purin-6-yl]amino]propyl]phenol?
The canonical SMILES for 4-[2-[[9-propan-2-yl-2-[6-[3-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]-2H-indazol-5-yl]-3-pyridinyl]purin-6-yl]amino]propyl]phenol is CC(Cc1ccc(O)cc1)Nc1nc(-c2ccc(-c3ccc4n[nH]c(CCNc5nc(-c6cccnc6)nc6c5ncn6C(C)C)c4c3)nc2)nc2c1ncn2C(C)C.
What is the InChIKey of 4-[2-[[9-propan-2-yl-2-[6-[3-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]-2H-indazol-5-yl]-3-pyridinyl]purin-6-yl]amino]propyl]phenol?
The InChIKey is ZUVVDIBXPQXZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N14O/c1-25(2)57-23-48-37-41(51-39(53-43(37)57)30-7-6-17-45-21-30)46-18-16-36-33-20-29(10-15-35(33)55-56-36)34-14-11-31(22-47-34)40-52-42(38-44(54-40)58(24-49-38)26(3)4)50-27(5)19-28-8-12-32(59)13-9-28/h6-15,17,20-27,59H,16,18-19H2,1-5H3,(H,55,56)(H,46,51,53)(H,50,52,54).
What are the key properties of 4-[2-[[9-propan-2-yl-2-[6-[3-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]-2H-indazol-5-yl]-3-pyridinyl]purin-6-yl]amino]propyl]phenol?
4-[2-[[9-propan-2-yl-2-[6-[3-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]-2H-indazol-5-yl]-3-pyridinyl]purin-6-yl]amino]propyl]phenol has a molecular weight of 784.93 g/mol, XLogP of 8.20, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[9-propan-2-yl-2-[6-[3-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]-2H-indazol-5-yl]-3-pyridinyl]purin-6-yl]amino]propyl]phenol is sourced from PubChem (CID 123382029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).