2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropanamide

C22H23N9O2 — CID 66825780

IUPAC2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)n1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
InChIInChI=1S/C22H23N9O2/c1-21(2,18(23)32)31-12-14(10-28-31)17-29-19(30-33-17)22(6-3-7-22)15-4-5-16(25-11-15)13-8-26-20(24)27-9-13/h4-5,8-12H,3,6-7H2,1-2H3,(H2,23,32)(H2,24,26,27)
InChIKeyKTCMLQGXNOXASY-UHFFFAOYSA-N
MW445.49 g/mol
LogP2.06
Rot. Bonds6

About 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropanamide

2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropanamide (PubChem CID 66825780) has the molecular formula C22H23N9O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropanamide
PubChem CID66825780
Molecular FormulaC22H23N9O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)n1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
InChIInChI=1S/C22H23N9O2/c1-21(2,18(23)32)31-12-14(10-28-31)17-29-19(30-33-17)22(6-3-7-22)15-4-5-16(25-11-15)13-8-26-20(24)27-9-13/h4-5,8-12H,3,6-7H2,1-2H3,(H2,23,32)(H2,24,26,27)
InChIKeyKTCMLQGXNOXASY-UHFFFAOYSA-N
XLogP2.06
TPSA164.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropanamide?
The IUPAC name of 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropanamide (CID 66825780) is 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropanamide?
The canonical SMILES for 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropanamide is CC(C)(C(N)=O)n1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1.
What is the InChIKey of 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropanamide?
The InChIKey is KTCMLQGXNOXASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O2/c1-21(2,18(23)32)31-12-14(10-28-31)17-29-19(30-33-17)22(6-3-7-22)15-4-5-16(25-11-15)13-8-26-20(24)27-9-13/h4-5,8-12H,3,6-7H2,1-2H3,(H2,23,32)(H2,24,26,27).
What are the key properties of 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropanamide?
2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropanamide has a molecular weight of 445.49 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2-methylpropanamide is sourced from PubChem (CID 66825780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).