2-azabicyclo[2.2.1]heptan-2-yl-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone

C18H19ClN4O — CID 23725488

IUPAC2-azabicyclo[2.2.1]heptan-2-yl-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone
SMILESCc1ccc(Nc2ncc(C(=O)N3CC4CCC3C4)cc2Cl)cn1
InChIInChI=1S/C18H19ClN4O/c1-11-2-4-14(9-20-11)22-17-16(19)7-13(8-21-17)18(24)23-10-12-3-5-15(23)6-12/h2,4,7-9,12,15H,3,5-6,10H2,1H3,(H,21,22)
InChIKeyPUQAHZPHRXPSAW-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.81
Rot. Bonds3

About 2-azabicyclo[2.2.1]heptan-2-yl-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone

2-azabicyclo[2.2.1]heptan-2-yl-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone (PubChem CID 23725488) has the molecular formula C18H19ClN4O and a molecular weight of 342.83 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptan-2-yl-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]heptan-2-yl-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone
PubChem CID23725488
Molecular FormulaC18H19ClN4O
Molecular Weight342.83 g/mol
Exact Mass342.12
IUPAC Name2-azabicyclo[2.2.1]heptan-2-yl-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone
SMILESCc1ccc(Nc2ncc(C(=O)N3CC4CCC3C4)cc2Cl)cn1
InChIInChI=1S/C18H19ClN4O/c1-11-2-4-14(9-20-11)22-17-16(19)7-13(8-21-17)18(24)23-10-12-3-5-15(23)6-12/h2,4,7-9,12,15H,3,5-6,10H2,1H3,(H,21,22)
InChIKeyPUQAHZPHRXPSAW-UHFFFAOYSA-N
XLogP3.81
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone?
The IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone (CID 23725488) is 2-azabicyclo[2.2.1]heptan-2-yl-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone.
What is the SMILES notation for 2-azabicyclo[2.2.1]heptan-2-yl-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone?
The canonical SMILES for 2-azabicyclo[2.2.1]heptan-2-yl-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone is Cc1ccc(Nc2ncc(C(=O)N3CC4CCC3C4)cc2Cl)cn1.
What is the InChIKey of 2-azabicyclo[2.2.1]heptan-2-yl-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone?
The InChIKey is PUQAHZPHRXPSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O/c1-11-2-4-14(9-20-11)22-17-16(19)7-13(8-21-17)18(24)23-10-12-3-5-15(23)6-12/h2,4,7-9,12,15H,3,5-6,10H2,1H3,(H,21,22).
What are the key properties of 2-azabicyclo[2.2.1]heptan-2-yl-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone?
2-azabicyclo[2.2.1]heptan-2-yl-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone has a molecular weight of 342.83 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]heptan-2-yl-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone is sourced from PubChem (CID 23725488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).