1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one

C28H24BrN5O2 — CID 147841928

IUPAC1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one
SMILESCOc1ccc(Br)cc1CC(=O)Cc1cccc(-c2nc(Nc3cccnc3)c3c(ccn3C)n2)c1
InChIInChI=1S/C28H24BrN5O2/c1-34-12-10-24-26(34)28(31-22-7-4-11-30-17-22)33-27(32-24)19-6-3-5-18(13-19)14-23(35)16-20-15-21(29)8-9-25(20)36-2/h3-13,15,17H,14,16H2,1-2H3,(H,31,32,33)
InChIKeyHTDGMVLUEHYKJY-UHFFFAOYSA-N
MW542.44 g/mol
LogP5.90
Rot. Bonds8

About 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one

1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one (PubChem CID 147841928) has the molecular formula C28H24BrN5O2 and a molecular weight of 542.44 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one
PubChem CID147841928
Molecular FormulaC28H24BrN5O2
Molecular Weight542.44 g/mol
Exact Mass541.11
IUPAC Name1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one
SMILESCOc1ccc(Br)cc1CC(=O)Cc1cccc(-c2nc(Nc3cccnc3)c3c(ccn3C)n2)c1
InChIInChI=1S/C28H24BrN5O2/c1-34-12-10-24-26(34)28(31-22-7-4-11-30-17-22)33-27(32-24)19-6-3-5-18(13-19)14-23(35)16-20-15-21(29)8-9-25(20)36-2/h3-13,15,17H,14,16H2,1-2H3,(H,31,32,33)
InChIKeyHTDGMVLUEHYKJY-UHFFFAOYSA-N
XLogP5.90
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.44
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one (CID 147841928) is 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one is COc1ccc(Br)cc1CC(=O)Cc1cccc(-c2nc(Nc3cccnc3)c3c(ccn3C)n2)c1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one?
The InChIKey is HTDGMVLUEHYKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN5O2/c1-34-12-10-24-26(34)28(31-22-7-4-11-30-17-22)33-27(32-24)19-6-3-5-18(13-19)14-23(35)16-20-15-21(29)8-9-25(20)36-2/h3-13,15,17H,14,16H2,1-2H3,(H,31,32,33).
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one?
1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one has a molecular weight of 542.44 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one is sourced from PubChem (CID 147841928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).