5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine

C23H31N7O — CID 66765714

IUPAC5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine
SMILESCNC1CCN(c2nc(C(C)(c3ccc(-c4cnc(N)nc4)cc3)C(C)C)no2)CC1
InChIInChI=1S/C23H31N7O/c1-15(2)23(3,18-7-5-16(6-8-18)17-13-26-21(24)27-14-17)20-28-22(31-29-20)30-11-9-19(25-4)10-12-30/h5-8,13-15,19,25H,9-12H2,1-4H3,(H2,24,26,27)
InChIKeyOXJKZJKWLOZRGW-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.26
Rot. Bonds6

About 5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine

5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine (PubChem CID 66765714) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is 5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine
PubChem CID66765714
Molecular FormulaC23H31N7O
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC Name5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine
SMILESCNC1CCN(c2nc(C(C)(c3ccc(-c4cnc(N)nc4)cc3)C(C)C)no2)CC1
InChIInChI=1S/C23H31N7O/c1-15(2)23(3,18-7-5-16(6-8-18)17-13-26-21(24)27-14-17)20-28-22(31-29-20)30-11-9-19(25-4)10-12-30/h5-8,13-15,19,25H,9-12H2,1-4H3,(H2,24,26,27)
InChIKeyOXJKZJKWLOZRGW-UHFFFAOYSA-N
XLogP3.26
TPSA105.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine (CID 66765714) is 5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine is CNC1CCN(c2nc(C(C)(c3ccc(-c4cnc(N)nc4)cc3)C(C)C)no2)CC1.
What is the InChIKey of 5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine?
The InChIKey is OXJKZJKWLOZRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O/c1-15(2)23(3,18-7-5-16(6-8-18)17-13-26-21(24)27-14-17)20-28-22(31-29-20)30-11-9-19(25-4)10-12-30/h5-8,13-15,19,25H,9-12H2,1-4H3,(H2,24,26,27).
What are the key properties of 5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine?
5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine has a molecular weight of 421.55 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 66765714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).