[7-[(5-bromo-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[6-methyl-3-(1-methyl-2H-pyrimidin-2-yl)-2-pyridinyl]methanone

C24H25BrN6O — CID 146514049

IUPAC[7-[(5-bromo-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[6-methyl-3-(1-methyl-2H-pyrimidin-2-yl)-2-pyridinyl]methanone
SMILESCc1ccc(C2N=CC=CN2C)c(C(=O)N2CC3CC34CC(Nc3ccc(Br)cn3)C24)n1
InChIInChI=1S/C24H25BrN6O/c1-14-4-6-17(22-26-8-3-9-30(22)2)20(28-14)23(32)31-13-15-10-24(15)11-18(21(24)31)29-19-7-5-16(25)12-27-19/h3-9,12,15,18,21-22H,10-11,13H2,1-2H3,(H,27,29)
InChIKeyURVDOYPTGXGJNR-UHFFFAOYSA-N
MW493.41 g/mol
LogP3.79
Rot. Bonds4

About [7-[(5-bromo-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[6-methyl-3-(1-methyl-2H-pyrimidin-2-yl)-2-pyridinyl]methanone

[7-[(5-bromo-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[6-methyl-3-(1-methyl-2H-pyrimidin-2-yl)-2-pyridinyl]methanone (PubChem CID 146514049) has the molecular formula C24H25BrN6O and a molecular weight of 493.41 g/mol. Its IUPAC name is [7-[(5-bromo-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[6-methyl-3-(1-methyl-2H-pyrimidin-2-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[7-[(5-bromo-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[6-methyl-3-(1-methyl-2H-pyrimidin-2-yl)-2-pyridinyl]methanone
PubChem CID146514049
Molecular FormulaC24H25BrN6O
Molecular Weight493.41 g/mol
Exact Mass492.13
IUPAC Name[7-[(5-bromo-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[6-methyl-3-(1-methyl-2H-pyrimidin-2-yl)-2-pyridinyl]methanone
SMILESCc1ccc(C2N=CC=CN2C)c(C(=O)N2CC3CC34CC(Nc3ccc(Br)cn3)C24)n1
InChIInChI=1S/C24H25BrN6O/c1-14-4-6-17(22-26-8-3-9-30(22)2)20(28-14)23(32)31-13-15-10-24(15)11-18(21(24)31)29-19-7-5-16(25)12-27-19/h3-9,12,15,18,21-22H,10-11,13H2,1-2H3,(H,27,29)
InChIKeyURVDOYPTGXGJNR-UHFFFAOYSA-N
XLogP3.79
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [7-[(5-bromo-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[6-methyl-3-(1-methyl-2H-pyrimidin-2-yl)-2-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[(5-bromo-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[6-methyl-3-(1-methyl-2H-pyrimidin-2-yl)-2-pyridinyl]methanone?
The IUPAC name of [7-[(5-bromo-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[6-methyl-3-(1-methyl-2H-pyrimidin-2-yl)-2-pyridinyl]methanone (CID 146514049) is [7-[(5-bromo-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[6-methyl-3-(1-methyl-2H-pyrimidin-2-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [7-[(5-bromo-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[6-methyl-3-(1-methyl-2H-pyrimidin-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for [7-[(5-bromo-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[6-methyl-3-(1-methyl-2H-pyrimidin-2-yl)-2-pyridinyl]methanone is Cc1ccc(C2N=CC=CN2C)c(C(=O)N2CC3CC34CC(Nc3ccc(Br)cn3)C24)n1.
What is the InChIKey of [7-[(5-bromo-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[6-methyl-3-(1-methyl-2H-pyrimidin-2-yl)-2-pyridinyl]methanone?
The InChIKey is URVDOYPTGXGJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN6O/c1-14-4-6-17(22-26-8-3-9-30(22)2)20(28-14)23(32)31-13-15-10-24(15)11-18(21(24)31)29-19-7-5-16(25)12-27-19/h3-9,12,15,18,21-22H,10-11,13H2,1-2H3,(H,27,29).
What are the key properties of [7-[(5-bromo-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[6-methyl-3-(1-methyl-2H-pyrimidin-2-yl)-2-pyridinyl]methanone?
[7-[(5-bromo-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[6-methyl-3-(1-methyl-2H-pyrimidin-2-yl)-2-pyridinyl]methanone has a molecular weight of 493.41 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(5-bromo-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[6-methyl-3-(1-methyl-2H-pyrimidin-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 146514049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).