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

C29H26BrN5OS — CID 157095364

IUPAC1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione
SMILESCOc1ccc(Br)cc1CC(=S)Cc1cccc(-c2nc(NCc3ccncc3)c3c(ccn3C)n2)c1
InChIInChI=1S/C29H26BrN5OS/c1-35-13-10-25-27(35)29(32-18-19-8-11-31-12-9-19)34-28(33-25)21-5-3-4-20(14-21)15-24(37)17-22-16-23(30)6-7-26(22)36-2/h3-14,16H,15,17-18H2,1-2H3,(H,32,33,34)
InChIKeyAFDMVORGBODFFP-UHFFFAOYSA-N
MW572.53 g/mol
LogP6.57
Rot. Bonds9

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

1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione (PubChem CID 157095364) has the molecular formula C29H26BrN5OS and a molecular weight of 572.53 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione
PubChem CID157095364
Molecular FormulaC29H26BrN5OS
Molecular Weight572.53 g/mol
Exact Mass571.10
IUPAC Name1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione
SMILESCOc1ccc(Br)cc1CC(=S)Cc1cccc(-c2nc(NCc3ccncc3)c3c(ccn3C)n2)c1
InChIInChI=1S/C29H26BrN5OS/c1-35-13-10-25-27(35)29(32-18-19-8-11-31-12-9-19)34-28(33-25)21-5-3-4-20(14-21)15-24(37)17-22-16-23(30)6-7-26(22)36-2/h3-14,16H,15,17-18H2,1-2H3,(H,32,33,34)
InChIKeyAFDMVORGBODFFP-UHFFFAOYSA-N
XLogP6.57
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.53
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione (CID 157095364) is 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione is COc1ccc(Br)cc1CC(=S)Cc1cccc(-c2nc(NCc3ccncc3)c3c(ccn3C)n2)c1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione?
The InChIKey is AFDMVORGBODFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN5OS/c1-35-13-10-25-27(35)29(32-18-19-8-11-31-12-9-19)34-28(33-25)21-5-3-4-20(14-21)15-24(37)17-22-16-23(30)6-7-26(22)36-2/h3-14,16H,15,17-18H2,1-2H3,(H,32,33,34).
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione?
1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione has a molecular weight of 572.53 g/mol, XLogP of 6.57, 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-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione is sourced from PubChem (CID 157095364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).