4-bromo-5-chloro-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyridin-2-amine

C21H27BrClN3O — CID 71763640

IUPAC4-bromo-5-chloro-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyridin-2-amine
SMILESCc1cc(Nc2cc(Br)c(Cl)cn2)c(OC(C)C)cc1C1CCN(C)CC1
InChIInChI=1S/C21H27BrClN3O/c1-13(2)27-20-10-16(15-5-7-26(4)8-6-15)14(3)9-19(20)25-21-11-17(22)18(23)12-24-21/h9-13,15H,5-8H2,1-4H3,(H,24,25)
InChIKeyDOJLLLSQWJAXEH-UHFFFAOYSA-N
MW452.82 g/mol
LogP6.15
Rot. Bonds5

About 4-bromo-5-chloro-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyridin-2-amine

4-bromo-5-chloro-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyridin-2-amine (PubChem CID 71763640) has the molecular formula C21H27BrClN3O and a molecular weight of 452.82 g/mol. Its IUPAC name is 4-bromo-5-chloro-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyridin-2-amine.

Molecular Properties

Compound Name4-bromo-5-chloro-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyridin-2-amine
PubChem CID71763640
Molecular FormulaC21H27BrClN3O
Molecular Weight452.82 g/mol
Exact Mass451.10
IUPAC Name4-bromo-5-chloro-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyridin-2-amine
SMILESCc1cc(Nc2cc(Br)c(Cl)cn2)c(OC(C)C)cc1C1CCN(C)CC1
InChIInChI=1S/C21H27BrClN3O/c1-13(2)27-20-10-16(15-5-7-26(4)8-6-15)14(3)9-19(20)25-21-11-17(22)18(23)12-24-21/h9-13,15H,5-8H2,1-4H3,(H,24,25)
InChIKeyDOJLLLSQWJAXEH-UHFFFAOYSA-N
XLogP6.15
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.82
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-chloro-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyridin-2-amine?
The IUPAC name of 4-bromo-5-chloro-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyridin-2-amine (CID 71763640) is 4-bromo-5-chloro-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyridin-2-amine.
What is the SMILES notation for 4-bromo-5-chloro-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyridin-2-amine?
The canonical SMILES for 4-bromo-5-chloro-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyridin-2-amine is Cc1cc(Nc2cc(Br)c(Cl)cn2)c(OC(C)C)cc1C1CCN(C)CC1.
What is the InChIKey of 4-bromo-5-chloro-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyridin-2-amine?
The InChIKey is DOJLLLSQWJAXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrClN3O/c1-13(2)27-20-10-16(15-5-7-26(4)8-6-15)14(3)9-19(20)25-21-11-17(22)18(23)12-24-21/h9-13,15H,5-8H2,1-4H3,(H,24,25).
What are the key properties of 4-bromo-5-chloro-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyridin-2-amine?
4-bromo-5-chloro-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyridin-2-amine has a molecular weight of 452.82 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-chloro-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyridin-2-amine is sourced from PubChem (CID 71763640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).