5-[4-[2-[5-[4-(dimethylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine

C24H33N7O — CID 66764893

IUPAC5-[4-[2-[5-[4-(dimethylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine
SMILESCC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(N2CCC(N(C)C)CC2)n1
InChIInChI=1S/C24H33N7O/c1-16(2)24(3,19-8-6-17(7-9-19)18-14-26-22(25)27-15-18)21-28-23(32-29-21)31-12-10-20(11-13-31)30(4)5/h6-9,14-16,20H,10-13H2,1-5H3,(H2,25,26,27)
InChIKeyDCXUBOKXUPNHBE-UHFFFAOYSA-N
MW435.58 g/mol
LogP3.60
Rot. Bonds6

About 5-[4-[2-[5-[4-(dimethylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine

5-[4-[2-[5-[4-(dimethylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine (PubChem CID 66764893) has the molecular formula C24H33N7O and a molecular weight of 435.58 g/mol. Its IUPAC name is 5-[4-[2-[5-[4-(dimethylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[2-[5-[4-(dimethylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine
PubChem CID66764893
Molecular FormulaC24H33N7O
Molecular Weight435.58 g/mol
Exact Mass435.27
IUPAC Name5-[4-[2-[5-[4-(dimethylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine
SMILESCC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(N2CCC(N(C)C)CC2)n1
InChIInChI=1S/C24H33N7O/c1-16(2)24(3,19-8-6-17(7-9-19)18-14-26-22(25)27-15-18)21-28-23(32-29-21)31-12-10-20(11-13-31)30(4)5/h6-9,14-16,20H,10-13H2,1-5H3,(H2,25,26,27)
InChIKeyDCXUBOKXUPNHBE-UHFFFAOYSA-N
XLogP3.60
TPSA97.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[5-[4-(dimethylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[4-[2-[5-[4-(dimethylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine (CID 66764893) is 5-[4-[2-[5-[4-(dimethylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-[2-[5-[4-(dimethylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-[2-[5-[4-(dimethylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine is CC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(N2CCC(N(C)C)CC2)n1.
What is the InChIKey of 5-[4-[2-[5-[4-(dimethylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine?
The InChIKey is DCXUBOKXUPNHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O/c1-16(2)24(3,19-8-6-17(7-9-19)18-14-26-22(25)27-15-18)21-28-23(32-29-21)31-12-10-20(11-13-31)30(4)5/h6-9,14-16,20H,10-13H2,1-5H3,(H2,25,26,27).
What are the key properties of 5-[4-[2-[5-[4-(dimethylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine?
5-[4-[2-[5-[4-(dimethylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine has a molecular weight of 435.58 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[5-[4-(dimethylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 66764893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).