5-[5-[1-[5-(4-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine

C21H19N7O2 — CID 56943737

IUPAC5-[5-[1-[5-(4-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCOc1ccncc1-c1nc(C2(c3ccc(-c4cnc(N)nc4)nc3)CCC2)no1
InChIInChI=1S/C21H19N7O2/c1-29-17-5-8-23-12-15(17)18-27-19(28-30-18)21(6-2-7-21)14-3-4-16(24-11-14)13-9-25-20(22)26-10-13/h3-5,8-12H,2,6-7H2,1H3,(H2,22,25,26)
InChIKeyMCDYCJBJAKFVBO-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.04
Rot. Bonds5

About 5-[5-[1-[5-(4-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine

5-[5-[1-[5-(4-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 56943737) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 5-[5-[1-[5-(4-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-[1-[5-(4-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID56943737
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name5-[5-[1-[5-(4-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCOc1ccncc1-c1nc(C2(c3ccc(-c4cnc(N)nc4)nc3)CCC2)no1
InChIInChI=1S/C21H19N7O2/c1-29-17-5-8-23-12-15(17)18-27-19(28-30-18)21(6-2-7-21)14-3-4-16(24-11-14)13-9-25-20(22)26-10-13/h3-5,8-12H,2,6-7H2,1H3,(H2,22,25,26)
InChIKeyMCDYCJBJAKFVBO-UHFFFAOYSA-N
XLogP3.04
TPSA125.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[5-(4-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-[5-[1-[5-(4-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine (CID 56943737) is 5-[5-[1-[5-(4-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[5-[1-[5-(4-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-[5-[1-[5-(4-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine is COc1ccncc1-c1nc(C2(c3ccc(-c4cnc(N)nc4)nc3)CCC2)no1.
What is the InChIKey of 5-[5-[1-[5-(4-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is MCDYCJBJAKFVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2/c1-29-17-5-8-23-12-15(17)18-27-19(28-30-18)21(6-2-7-21)14-3-4-16(24-11-14)13-9-25-20(22)26-10-13/h3-5,8-12H,2,6-7H2,1H3,(H2,22,25,26).
What are the key properties of 5-[5-[1-[5-(4-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
5-[5-[1-[5-(4-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 401.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-[5-(4-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 56943737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).