N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine

C30H30N8O — CID 127042288

About N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine

N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine (PubChem CID 127042288) has the molecular formula C30H30N8O and a molecular weight of 518.63 g/mol. Its IUPAC name is N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
• PubChem CID: 127042288
• Molecular Formula: C30H30N8O
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.25
• IUPAC Name: N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
• SMILES: Cc1ccc(-c2nnc(-c3ccc(CN4CCN(C)CC4)cc3)o2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C30H30N8O/c1-21-5-8-24(18-27(21)34-30-32-13-11-26(33-30)25-4-3-12-31-19-25)29-36-35-28(39-29)23-9-6-22(7-10-23)20-38-16-14-37(2)15-17-38/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,33,34)
• InChIKey: KDZFJOUWSWBVDR-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 96.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine?

The IUPAC name of N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine (CID 127042288) is N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine.

What is the SMILES notation for N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine?

The canonical SMILES for N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine is Cc1ccc(-c2nnc(-c3ccc(CN4CCN(C)CC4)cc3)o2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine?

The InChIKey is KDZFJOUWSWBVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O/c1-21-5-8-24(18-27(21)34-30-32-13-11-26(33-30)25-4-3-12-31-19-25)29-36-35-28(39-29)23-9-6-22(7-10-23)20-38-16-14-37(2)15-17-38/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,33,34).

What are the key properties of N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine?

N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 518.63 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 127042288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).