1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C41H36BrCl2F2N9O4 — CID 158913351

IUPAC1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)n1c(=O)[nH]c(=O)c2c1nc(-c1cccnc1Cl)n2Cc1ccc(F)cc1.CC(C)n1c2c(c(=O)[nH]c1=O)CC(c1cccnc1Cl)=N2.Fc1ccc(CBr)cc1
InChIInChI=1S/C20H17ClFN5O2.C14H13ClN4O2.C7H6BrF/c1-11(2)27-18-15(19(28)25-20(27)29)26(10-12-5-7-13(22)8-6-12)17(24-18)14-4-3-9-23-16(14)21;1-7(2)19-12-9(13(20)18-14(19)21)6-10(17-12)8-4-3-5-16-11(8)15;8-5-6-1-3-7(9)4-2-6/h3-9,11H,10H2,1-2H3,(H,25,28,29);3-5,7H,6H2,1-2H3,(H,18,20,21);1-4H,5H2
InChIKeyJGXRLQYLWGBIFQ-UHFFFAOYSA-N
MW907.60 g/mol
LogP7.93
Rot. Bonds7

About 1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 158913351) has the molecular formula C41H36BrCl2F2N9O4 and a molecular weight of 907.60 g/mol. Its IUPAC name is 1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID158913351
Molecular FormulaC41H36BrCl2F2N9O4
Molecular Weight907.60 g/mol
Exact Mass905.14
IUPAC Name1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)n1c(=O)[nH]c(=O)c2c1nc(-c1cccnc1Cl)n2Cc1ccc(F)cc1.CC(C)n1c2c(c(=O)[nH]c1=O)CC(c1cccnc1Cl)=N2.Fc1ccc(CBr)cc1
InChIInChI=1S/C20H17ClFN5O2.C14H13ClN4O2.C7H6BrF/c1-11(2)27-18-15(19(28)25-20(27)29)26(10-12-5-7-13(22)8-6-12)17(24-18)14-4-3-9-23-16(14)21;1-7(2)19-12-9(13(20)18-14(19)21)6-10(17-12)8-4-3-5-16-11(8)15;8-5-6-1-3-7(9)4-2-6/h3-9,11H,10H2,1-2H3,(H,25,28,29);3-5,7H,6H2,1-2H3,(H,18,20,21);1-4H,5H2
InChIKeyJGXRLQYLWGBIFQ-UHFFFAOYSA-N
XLogP7.93
TPSA165.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.60
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione 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

(R)-1-(3,4-difluorobenzyl)-2-(6-((2R,6S)-2,6-dimethylpiperidine-1-carbonyl)pyridin-3-yl)-5-ethyl-7-isopropyl-7,8-dihydro-1H-imidazo[2,1-b]purin-4(5H)-one
CID 54582659
6-chloro-2-ethyl-N-[[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 71009989
6-chloro-2-ethyl-N-[[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 71009991
7-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-N-(2-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
CID 90299611
7-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-N-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
CID 90299614
7-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-N-(3-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
CID 86294818
7-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-N-(3,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
CID 90656299
N-[(6-chloro-3-pyridinyl)methyl]-7-(2-fluorobenzoyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
CID 134790230
7-(2-chloro-6-fluorobenzyl)-1,3-dimethyl-8-[(pyridin-3-ylmethyl)amino]-3,7-dihydro-1H-purine-2,6-dione
CID 1288609
(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(6-pyridin-4-yl-3-pyridinyl)-7,8-dihydroimidazo[2,1-b]purin-4-one
CID 25155158
4-[5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide
CID 25158797
(7R)-1-[(3,4-difluorophenyl)methyl]-2-[6-(3,5-dimethylpiperidine-1-carbonyl)-3-pyridinyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
CID 58192356

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 158913351) is 1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CC(C)n1c(=O)[nH]c(=O)c2c1nc(-c1cccnc1Cl)n2Cc1ccc(F)cc1.CC(C)n1c2c(c(=O)[nH]c1=O)CC(c1cccnc1Cl)=N2.Fc1ccc(CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is JGXRLQYLWGBIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O2.C14H13ClN4O2.C7H6BrF/c1-11(2)27-18-15(19(28)25-20(27)29)26(10-12-5-7-13(22)8-6-12)17(24-18)14-4-3-9-23-16(14)21;1-7(2)19-12-9(13(20)18-14(19)21)6-10(17-12)8-4-3-5-16-11(8)15;8-5-6-1-3-7(9)4-2-6/h3-9,11H,10H2,1-2H3,(H,25,28,29);3-5,7H,6H2,1-2H3,(H,18,20,21);1-4H,5H2.
What are the key properties of 1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 907.60 g/mol, XLogP of 7.93, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158913351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).