[2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone

C22H19BrFN5O — CID 90445459

IUPAC[2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESO=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Nc1ccc(Br)cn1)C2
InChIInChI=1S/C22H19BrFN5O/c23-13-5-8-19(27-12-13)28-17-11-14-6-7-18(17)29(14)22(30)15-3-1-4-16(24)20(15)21-25-9-2-10-26-21/h1-5,8-10,12,14,17-18H,6-7,11H2,(H,27,28)
InChIKeySELCDOOOODMDIR-UHFFFAOYSA-N
MW468.33 g/mol
LogP4.30
Rot. Bonds4

About [2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone

[2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 90445459) has the molecular formula C22H19BrFN5O and a molecular weight of 468.33 g/mol. Its IUPAC name is [2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID90445459
Molecular FormulaC22H19BrFN5O
Molecular Weight468.33 g/mol
Exact Mass467.08
IUPAC Name[2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESO=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Nc1ccc(Br)cn1)C2
InChIInChI=1S/C22H19BrFN5O/c23-13-5-8-19(27-12-13)28-17-11-14-6-7-18(17)29(14)22(30)15-3-1-4-16(24)20(15)21-25-9-2-10-26-21/h1-5,8-10,12,14,17-18H,6-7,11H2,(H,27,28)
InChIKeySELCDOOOODMDIR-UHFFFAOYSA-N
XLogP4.30
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 90445459) is [2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone is O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Nc1ccc(Br)cn1)C2.
What is the InChIKey of [2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is SELCDOOOODMDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN5O/c23-13-5-8-19(27-12-13)28-17-11-14-6-7-18(17)29(14)22(30)15-3-1-4-16(24)20(15)21-25-9-2-10-26-21/h1-5,8-10,12,14,17-18H,6-7,11H2,(H,27,28).
What are the key properties of [2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
[2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 468.33 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 90445459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).