5-[[6-[(6-bromo-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-5-[[2-fluoro-6-(pyridin-3-ylmethyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine

C40H35BrF2N10O2 — CID 161412229

IUPAC5-[[6-[(6-bromo-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-5-[[2-fluoro-6-(pyridin-3-ylmethyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1ncnc2[nH]cc(Cc3ccc(Cc4ccc(Br)nc4)nc3F)c12.CCOc1ncnc2[nH]cc(Cc3ccc(Cc4cccnc4)nc3F)c12
InChIInChI=1S/C20H17BrFN5O.C20H18FN5O/c1-2-28-20-17-14(10-24-19(17)25-11-26-20)8-13-4-5-15(27-18(13)22)7-12-3-6-16(21)23-9-12;1-2-27-20-17-15(11-23-19(17)24-12-25-20)9-14-5-6-16(26-18(14)21)8-13-4-3-7-22-10-13/h3-6,9-11H,2,7-8H2,1H3,(H,24,25,26);3-7,10-12H,2,8-9H2,1H3,(H,23,24,25)
InChIKeyVVPSVUGKZJQVOB-UHFFFAOYSA-N
MW805.69 g/mol
LogP7.70
Rot. Bonds12

About 5-[[6-[(6-bromo-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-5-[[2-fluoro-6-(pyridin-3-ylmethyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine

5-[[6-[(6-bromo-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-5-[[2-fluoro-6-(pyridin-3-ylmethyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 161412229) has the molecular formula C40H35BrF2N10O2 and a molecular weight of 805.69 g/mol. Its IUPAC name is 5-[[6-[(6-bromo-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-5-[[2-fluoro-6-(pyridin-3-ylmethyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-[[6-[(6-bromo-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-5-[[2-fluoro-6-(pyridin-3-ylmethyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID161412229
Molecular FormulaC40H35BrF2N10O2
Molecular Weight805.69 g/mol
Exact Mass804.21
IUPAC Name5-[[6-[(6-bromo-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-5-[[2-fluoro-6-(pyridin-3-ylmethyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1ncnc2[nH]cc(Cc3ccc(Cc4ccc(Br)nc4)nc3F)c12.CCOc1ncnc2[nH]cc(Cc3ccc(Cc4cccnc4)nc3F)c12
InChIInChI=1S/C20H17BrFN5O.C20H18FN5O/c1-2-28-20-17-14(10-24-19(17)25-11-26-20)8-13-4-5-15(27-18(13)22)7-12-3-6-16(21)23-9-12;1-2-27-20-17-15(11-23-19(17)24-12-25-20)9-14-5-6-16(26-18(14)21)8-13-4-3-7-22-10-13/h3-6,9-11H,2,7-8H2,1H3,(H,24,25,26);3-7,10-12H,2,8-9H2,1H3,(H,23,24,25)
InChIKeyVVPSVUGKZJQVOB-UHFFFAOYSA-N
XLogP7.70
TPSA153.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.69
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[[6-[(6-bromo-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-5-[[2-fluoro-6-(pyridin-3-ylmethyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

3-(6-(difluoromethyl) pyridin-3-yl)-5-(3-ethoxy-1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 168167208
5-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 17979295
5-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-pyridin-4-ylpyrimidine-2,4-diamine
CID 17979300
5-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(1-propan-2-ylpiperidin-3-yl)pyrimidine-2,4-diamine
CID 17979309
5-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-6-pyridin-4-ylpyrimidine-2,4-diamine
CID 17979322
5-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-piperidin-3-ylpyrimidine-2,4-diamine
CID 17979332
N-[(2-ethoxy-3-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine
CID 44538742
N-(6-ethoxy-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine
CID 54588865
6-fluoro-5-[(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-N-(6-methyl-3-pyridinyl)pyridin-2-amine
CID 54588867
N-(6-ethyl-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine
CID 54588901
5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine
CID 54588902
(6-bromo-pyridin-3-yl)-[5-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)-6-fluoro-pyridin-2-yl]-amine
CID 54588903

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[(6-bromo-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-5-[[2-fluoro-6-(pyridin-3-ylmethyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-[[6-[(6-bromo-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-5-[[2-fluoro-6-(pyridin-3-ylmethyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine (CID 161412229) is 5-[[6-[(6-bromo-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-5-[[2-fluoro-6-(pyridin-3-ylmethyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-[[6-[(6-bromo-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-5-[[2-fluoro-6-(pyridin-3-ylmethyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-[[6-[(6-bromo-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-5-[[2-fluoro-6-(pyridin-3-ylmethyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine is CCOc1ncnc2[nH]cc(Cc3ccc(Cc4ccc(Br)nc4)nc3F)c12.CCOc1ncnc2[nH]cc(Cc3ccc(Cc4cccnc4)nc3F)c12.
What is the InChIKey of 5-[[6-[(6-bromo-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-5-[[2-fluoro-6-(pyridin-3-ylmethyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is VVPSVUGKZJQVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN5O.C20H18FN5O/c1-2-28-20-17-14(10-24-19(17)25-11-26-20)8-13-4-5-15(27-18(13)22)7-12-3-6-16(21)23-9-12;1-2-27-20-17-15(11-23-19(17)24-12-25-20)9-14-5-6-16(26-18(14)21)8-13-4-3-7-22-10-13/h3-6,9-11H,2,7-8H2,1H3,(H,24,25,26);3-7,10-12H,2,8-9H2,1H3,(H,23,24,25).
What are the key properties of 5-[[6-[(6-bromo-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-5-[[2-fluoro-6-(pyridin-3-ylmethyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine?
5-[[6-[(6-bromo-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-5-[[2-fluoro-6-(pyridin-3-ylmethyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 805.69 g/mol, XLogP of 7.70, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[(6-bromo-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-5-[[2-fluoro-6-(pyridin-3-ylmethyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 161412229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).