7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethyl-4-(2-methylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine;propane

C25H35BrN4 — CID 142914738

IUPAC7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethyl-4-(2-methylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine;propane
SMILESCCC.Cc1nc(N2CCCCC2C)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1
InChIInChI=1S/C22H27BrN4.C3H8/c1-13-10-18(23)11-14(2)20(13)27-12-15(3)19-21(24-17(5)25-22(19)27)26-9-7-6-8-16(26)4;1-3-2/h10-12,16H,6-9H2,1-5H3;3H2,1-2H3
InChIKeyAJFZYYVIEXMBMI-UHFFFAOYSA-N
MW471.49 g/mol
LogP7.21
Rot. Bonds2

About 7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethyl-4-(2-methylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine;propane

7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethyl-4-(2-methylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine;propane (PubChem CID 142914738) has the molecular formula C25H35BrN4 and a molecular weight of 471.49 g/mol. Its IUPAC name is 7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethyl-4-(2-methylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine;propane.

Molecular Properties

Compound Name7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethyl-4-(2-methylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine;propane
PubChem CID142914738
Molecular FormulaC25H35BrN4
Molecular Weight471.49 g/mol
Exact Mass470.20
IUPAC Name7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethyl-4-(2-methylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine;propane
SMILESCCC.Cc1nc(N2CCCCC2C)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1
InChIInChI=1S/C22H27BrN4.C3H8/c1-13-10-18(23)11-14(2)20(13)27-12-15(3)19-21(24-17(5)25-22(19)27)26-9-7-6-8-16(26)4;1-3-2/h10-12,16H,6-9H2,1-5H3;3H2,1-2H3
InChIKeyAJFZYYVIEXMBMI-UHFFFAOYSA-N
XLogP7.21
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.49
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethyl-4-(2-methylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine;propane?
The IUPAC name of 7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethyl-4-(2-methylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine;propane (CID 142914738) is 7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethyl-4-(2-methylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine;propane.
What is the SMILES notation for 7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethyl-4-(2-methylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine;propane?
The canonical SMILES for 7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethyl-4-(2-methylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine;propane is CCC.Cc1nc(N2CCCCC2C)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1.
What is the InChIKey of 7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethyl-4-(2-methylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine;propane?
The InChIKey is AJFZYYVIEXMBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4.C3H8/c1-13-10-18(23)11-14(2)20(13)27-12-15(3)19-21(24-17(5)25-22(19)27)26-9-7-6-8-16(26)4;1-3-2/h10-12,16H,6-9H2,1-5H3;3H2,1-2H3.
What are the key properties of 7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethyl-4-(2-methylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine;propane?
7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethyl-4-(2-methylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine;propane has a molecular weight of 471.49 g/mol, XLogP of 7.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethyl-4-(2-methylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine;propane is sourced from PubChem (CID 142914738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).