6-[3-bromo-6-(4-methoxyphenyl)indol-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine

C25H26BrN5O2 — CID 50992374

IUPAC6-[3-bromo-6-(4-methoxyphenyl)indol-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
SMILESCOc1ccc(-c2ccc3c(Br)cn(-c4cc(NCCN5CCOCC5)ncn4)c3c2)cc1
InChIInChI=1S/C25H26BrN5O2/c1-32-20-5-2-18(3-6-20)19-4-7-21-22(26)16-31(23(21)14-19)25-15-24(28-17-29-25)27-8-9-30-10-12-33-13-11-30/h2-7,14-17H,8-13H2,1H3,(H,27,28,29)
InChIKeyFBWPWMSHXKCUDY-UHFFFAOYSA-N
MW508.42 g/mol
LogP4.60
Rot. Bonds7

About 6-[3-bromo-6-(4-methoxyphenyl)indol-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine

6-[3-bromo-6-(4-methoxyphenyl)indol-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine (PubChem CID 50992374) has the molecular formula C25H26BrN5O2 and a molecular weight of 508.42 g/mol. Its IUPAC name is 6-[3-bromo-6-(4-methoxyphenyl)indol-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[3-bromo-6-(4-methoxyphenyl)indol-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
PubChem CID50992374
Molecular FormulaC25H26BrN5O2
Molecular Weight508.42 g/mol
Exact Mass507.13
IUPAC Name6-[3-bromo-6-(4-methoxyphenyl)indol-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
SMILESCOc1ccc(-c2ccc3c(Br)cn(-c4cc(NCCN5CCOCC5)ncn4)c3c2)cc1
InChIInChI=1S/C25H26BrN5O2/c1-32-20-5-2-18(3-6-20)19-4-7-21-22(26)16-31(23(21)14-19)25-15-24(28-17-29-25)27-8-9-30-10-12-33-13-11-30/h2-7,14-17H,8-13H2,1H3,(H,27,28,29)
InChIKeyFBWPWMSHXKCUDY-UHFFFAOYSA-N
XLogP4.60
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-bromo-6-(4-methoxyphenyl)indol-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine?
The IUPAC name of 6-[3-bromo-6-(4-methoxyphenyl)indol-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine (CID 50992374) is 6-[3-bromo-6-(4-methoxyphenyl)indol-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[3-bromo-6-(4-methoxyphenyl)indol-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine?
The canonical SMILES for 6-[3-bromo-6-(4-methoxyphenyl)indol-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine is COc1ccc(-c2ccc3c(Br)cn(-c4cc(NCCN5CCOCC5)ncn4)c3c2)cc1.
What is the InChIKey of 6-[3-bromo-6-(4-methoxyphenyl)indol-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine?
The InChIKey is FBWPWMSHXKCUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O2/c1-32-20-5-2-18(3-6-20)19-4-7-21-22(26)16-31(23(21)14-19)25-15-24(28-17-29-25)27-8-9-30-10-12-33-13-11-30/h2-7,14-17H,8-13H2,1H3,(H,27,28,29).
What are the key properties of 6-[3-bromo-6-(4-methoxyphenyl)indol-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine?
6-[3-bromo-6-(4-methoxyphenyl)indol-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine has a molecular weight of 508.42 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-bromo-6-(4-methoxyphenyl)indol-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine is sourced from PubChem (CID 50992374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).