[(1R,3S,6S)-3-[[(5-chloro-2-pyridinyl)amino]methyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

C24H24ClN5O — CID 71746655

IUPAC[(1R,3S,6S)-3-[[(5-chloro-2-pyridinyl)amino]methyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2[C@H](CNc3ccc(Cl)cn3)CC[C@H]3C[C@H]32)c1
InChIInChI=1S/C24H24ClN5O/c1-15-3-7-19(23-26-9-2-10-27-23)20(11-15)24(31)30-18(6-4-16-12-21(16)30)14-29-22-8-5-17(25)13-28-22/h2-3,5,7-11,13,16,18,21H,4,6,12,14H2,1H3,(H,28,29)/t16-,18-,21+/m0/s1
InChIKeyWGQUHAYQSBKLDS-DJPFJPOOSA-N
MW433.94 g/mol
LogP4.61
Rot. Bonds5

About [(1R,3S,6S)-3-[[(5-chloro-2-pyridinyl)amino]methyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

[(1R,3S,6S)-3-[[(5-chloro-2-pyridinyl)amino]methyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 71746655) has the molecular formula C24H24ClN5O and a molecular weight of 433.94 g/mol. Its IUPAC name is [(1R,3S,6S)-3-[[(5-chloro-2-pyridinyl)amino]methyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(1R,3S,6S)-3-[[(5-chloro-2-pyridinyl)amino]methyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
PubChem CID71746655
Molecular FormulaC24H24ClN5O
Molecular Weight433.94 g/mol
Exact Mass433.17
IUPAC Name[(1R,3S,6S)-3-[[(5-chloro-2-pyridinyl)amino]methyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2[C@H](CNc3ccc(Cl)cn3)CC[C@H]3C[C@H]32)c1
InChIInChI=1S/C24H24ClN5O/c1-15-3-7-19(23-26-9-2-10-27-23)20(11-15)24(31)30-18(6-4-16-12-21(16)30)14-29-22-8-5-17(25)13-28-22/h2-3,5,7-11,13,16,18,21H,4,6,12,14H2,1H3,(H,28,29)/t16-,18-,21+/m0/s1
InChIKeyWGQUHAYQSBKLDS-DJPFJPOOSA-N
XLogP4.61
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,3S,6S)-3-[[(5-chloro-2-pyridinyl)amino]methyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,6S)-3-[[(5-chloro-2-pyridinyl)amino]methyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(1R,3S,6S)-3-[[(5-chloro-2-pyridinyl)amino]methyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 71746655) is [(1R,3S,6S)-3-[[(5-chloro-2-pyridinyl)amino]methyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(1R,3S,6S)-3-[[(5-chloro-2-pyridinyl)amino]methyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(1R,3S,6S)-3-[[(5-chloro-2-pyridinyl)amino]methyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2[C@H](CNc3ccc(Cl)cn3)CC[C@H]3C[C@H]32)c1.
What is the InChIKey of [(1R,3S,6S)-3-[[(5-chloro-2-pyridinyl)amino]methyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is WGQUHAYQSBKLDS-DJPFJPOOSA-N. The full InChI is InChI=1S/C24H24ClN5O/c1-15-3-7-19(23-26-9-2-10-27-23)20(11-15)24(31)30-18(6-4-16-12-21(16)30)14-29-22-8-5-17(25)13-28-22/h2-3,5,7-11,13,16,18,21H,4,6,12,14H2,1H3,(H,28,29)/t16-,18-,21+/m0/s1.
What are the key properties of [(1R,3S,6S)-3-[[(5-chloro-2-pyridinyl)amino]methyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
[(1R,3S,6S)-3-[[(5-chloro-2-pyridinyl)amino]methyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 433.94 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,6S)-3-[[(5-chloro-2-pyridinyl)amino]methyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 71746655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).