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

C29H26BrN5O2 — CID 158719909

IUPAC1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one
SMILESCOc1ccc(Br)cc1CC(=O)Cc1cccc(-c2nc(NCc3cccnc3)c3c(ccn3C)n2)c1
InChIInChI=1S/C29H26BrN5O2/c1-35-12-10-25-27(35)29(32-18-20-6-4-11-31-17-20)34-28(33-25)21-7-3-5-19(13-21)14-24(36)16-22-15-23(30)8-9-26(22)37-2/h3-13,15,17H,14,16,18H2,1-2H3,(H,32,33,34)
InChIKeyMJUAFLCCKKUQRL-UHFFFAOYSA-N
MW556.46 g/mol
LogP5.77
Rot. Bonds9

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

1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one (PubChem CID 158719909) has the molecular formula C29H26BrN5O2 and a molecular weight of 556.46 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylmethylamino)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-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one
PubChem CID158719909
Molecular FormulaC29H26BrN5O2
Molecular Weight556.46 g/mol
Exact Mass555.13
IUPAC Name1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one
SMILESCOc1ccc(Br)cc1CC(=O)Cc1cccc(-c2nc(NCc3cccnc3)c3c(ccn3C)n2)c1
InChIInChI=1S/C29H26BrN5O2/c1-35-12-10-25-27(35)29(32-18-20-6-4-11-31-17-20)34-28(33-25)21-7-3-5-19(13-21)14-24(36)16-22-15-23(30)8-9-26(22)37-2/h3-13,15,17H,14,16,18H2,1-2H3,(H,32,33,34)
InChIKeyMJUAFLCCKKUQRL-UHFFFAOYSA-N
XLogP5.77
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.46
LogP ≤ 55.77
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-ylmethylamino)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-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one (CID 158719909) is 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylmethylamino)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-ylmethylamino)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-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one is COc1ccc(Br)cc1CC(=O)Cc1cccc(-c2nc(NCc3cccnc3)c3c(ccn3C)n2)c1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one?
The InChIKey is MJUAFLCCKKUQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN5O2/c1-35-12-10-25-27(35)29(32-18-20-6-4-11-31-17-20)34-28(33-25)21-7-3-5-19(13-21)14-24(36)16-22-15-23(30)8-9-26(22)37-2/h3-13,15,17H,14,16,18H2,1-2H3,(H,32,33,34).
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one?
1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one has a molecular weight of 556.46 g/mol, XLogP of 5.77, 9 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-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one is sourced from PubChem (CID 158719909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).