2-(benzimidazol-1-yl)-7-[5-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-2-pyridinyl]-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)purin-8-one

C39H27FN14O2 — CID 143306646

IUPAC2-(benzimidazol-1-yl)-7-[5-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-2-pyridinyl]-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)purin-8-one
SMILESCN1Cc2c(F)cccc2C(n2c(=O)n(-c3ccc(-n4c(=O)[nH]c5cnc(-n6cnc7ccccc76)nc54)cn3)c3cnc(-n4cnc5ccccc54)nc32)C1
InChIInChI=1S/C39H27FN14O2/c1-49-18-24-23(7-6-8-25(24)40)32(19-49)54-35-31(17-43-37(48-35)51-21-45-27-10-3-5-12-30(27)51)53(39(54)56)33-14-13-22(15-41-33)52-34-28(46-38(52)55)16-42-36(47-34)50-20-44-26-9-2-4-11-29(26)50/h2-17,20-21,32H,18-19H2,1H3,(H,46,55)
InChIKeyYBLACFWBAJIPOF-UHFFFAOYSA-N
MW742.74 g/mol
LogP4.25
Rot. Bonds5

About 2-(benzimidazol-1-yl)-7-[5-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-2-pyridinyl]-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)purin-8-one

2-(benzimidazol-1-yl)-7-[5-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-2-pyridinyl]-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)purin-8-one (PubChem CID 143306646) has the molecular formula C39H27FN14O2 and a molecular weight of 742.74 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-7-[5-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-2-pyridinyl]-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)purin-8-one.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-7-[5-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-2-pyridinyl]-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)purin-8-one
PubChem CID143306646
Molecular FormulaC39H27FN14O2
Molecular Weight742.74 g/mol
Exact Mass742.24
IUPAC Name2-(benzimidazol-1-yl)-7-[5-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-2-pyridinyl]-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)purin-8-one
SMILESCN1Cc2c(F)cccc2C(n2c(=O)n(-c3ccc(-n4c(=O)[nH]c5cnc(-n6cnc7ccccc76)nc54)cn3)c3cnc(-n4cnc5ccccc54)nc32)C1
InChIInChI=1S/C39H27FN14O2/c1-49-18-24-23(7-6-8-25(24)40)32(19-49)54-35-31(17-43-37(48-35)51-21-45-27-10-3-5-12-30(27)51)53(39(54)56)33-14-13-22(15-41-33)52-34-28(46-38(52)55)16-42-36(47-34)50-20-44-26-9-2-4-11-29(26)50/h2-17,20-21,32H,18-19H2,1H3,(H,46,55)
InChIKeyYBLACFWBAJIPOF-UHFFFAOYSA-N
XLogP4.25
TPSA168.05 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.74
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 2-(benzimidazol-1-yl)-7-[5-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-2-pyridinyl]-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)purin-8-one with MolForge

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Related Compounds

rac 3-(1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)ethyl)-N-(naphthalen-1-yl)piperidine-1-carboxamide
CID 18332650
(S)-3-((S)-1-(4-(5-(3-ethyl-2-oxoimidazolidin-1-yl)-1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)ethyl)-4-methyl-N-(naphthalen-1-yl)piperazine-1-carboxamide
CID 20703609
3-(1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)ethyl)-4-methyl-N-(naphthalen-1-yl)piperazine-1-carboxamide
CID 20703628
(3S)-4-methyl-N-naphthalen-1-yl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide
CID 44555415
(S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)ethyl)-4-methyl-N-(naphthalen-1-yl)piperazine-1-carboxamide
CID 45486775
(S)-3-((S)-1-(4-(5-(2-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)ethyl)-4-methyl-N-(naphthalen-1-yl)piperazine-1-carboxamide
CID 45486776
(S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)ethyl)-4-ethyl-N-(naphthalen-1-yl)piperazine-1-carboxamide
CID 45486793
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 124114481
(S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)ethyl)-3,4-dimethyl-N-(naphthalen-1-yl)piperazine-1-carboxamide
CID 45486777
(S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)ethyl)-N-(naphthalen-1-yl)piperidine-1-carboxamide
CID 45486792
(S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)ethyl)-4-isobutyl-N-(naphthalen-1-yl)piperazine-1-carboxamide
CID 45486794
(S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)ethyl)-N-(naphthalen-1-yl)-4-(pyridin-4-yl)piperazine-1-carboxamide
CID 45486796

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-7-[5-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-2-pyridinyl]-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)purin-8-one?
The IUPAC name of 2-(benzimidazol-1-yl)-7-[5-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-2-pyridinyl]-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)purin-8-one (CID 143306646) is 2-(benzimidazol-1-yl)-7-[5-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-2-pyridinyl]-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)purin-8-one.
What is the SMILES notation for 2-(benzimidazol-1-yl)-7-[5-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-2-pyridinyl]-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)purin-8-one?
The canonical SMILES for 2-(benzimidazol-1-yl)-7-[5-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-2-pyridinyl]-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)purin-8-one is CN1Cc2c(F)cccc2C(n2c(=O)n(-c3ccc(-n4c(=O)[nH]c5cnc(-n6cnc7ccccc76)nc54)cn3)c3cnc(-n4cnc5ccccc54)nc32)C1.
What is the InChIKey of 2-(benzimidazol-1-yl)-7-[5-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-2-pyridinyl]-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)purin-8-one?
The InChIKey is YBLACFWBAJIPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27FN14O2/c1-49-18-24-23(7-6-8-25(24)40)32(19-49)54-35-31(17-43-37(48-35)51-21-45-27-10-3-5-12-30(27)51)53(39(54)56)33-14-13-22(15-41-33)52-34-28(46-38(52)55)16-42-36(47-34)50-20-44-26-9-2-4-11-29(26)50/h2-17,20-21,32H,18-19H2,1H3,(H,46,55).
What are the key properties of 2-(benzimidazol-1-yl)-7-[5-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-2-pyridinyl]-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)purin-8-one?
2-(benzimidazol-1-yl)-7-[5-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-2-pyridinyl]-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)purin-8-one has a molecular weight of 742.74 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-7-[5-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-2-pyridinyl]-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)purin-8-one is sourced from PubChem (CID 143306646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).