5-bromo-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-[2-(3-methylazetidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine

C32H43BrN8O2 — CID 165391438

About 5-bromo-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-[2-(3-methylazetidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine

5-bromo-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-[2-(3-methylazetidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine (PubChem CID 165391438) has the molecular formula C32H43BrN8O2 and a molecular weight of 651.65 g/mol. Its IUPAC name is 5-bromo-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-[2-(3-methylazetidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-[2-(3-methylazetidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine
• PubChem CID: 165391438
• Molecular Formula: C32H43BrN8O2
• Molecular Weight: 651.65 g/mol
• Exact Mass: 650.27
• IUPAC Name: 5-bromo-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-[2-(3-methylazetidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1N(c1ncc(Br)c(N)n1)c1ccccc1OC1(C)CNC1
• InChI: InChI=1S/C32H43BrN8O2/c1-22-17-27(29(42-4)18-26(22)40-11-9-23(10-12-40)39-15-13-38(3)14-16-39)41(31-36-19-24(33)30(34)37-31)25-7-5-6-8-28(25)43-32(2)20-35-21-32/h5-8,17-19,23,35H,9-16,20-21H2,1-4H3,(H2,34,36,37)
• InChIKey: ISEOSZMHMNOGDM-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 95.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.65
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-[2-(3-methylazetidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-[2-(3-methylazetidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine (CID 165391438) is 5-bromo-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-[2-(3-methylazetidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-[2-(3-methylazetidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-[2-(3-methylazetidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1N(c1ncc(Br)c(N)n1)c1ccccc1OC1(C)CNC1.

What is the InChIKey of 5-bromo-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-[2-(3-methylazetidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine?

The InChIKey is ISEOSZMHMNOGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43BrN8O2/c1-22-17-27(29(42-4)18-26(22)40-11-9-23(10-12-40)39-15-13-38(3)14-16-39)41(31-36-19-24(33)30(34)37-31)25-7-5-6-8-28(25)43-32(2)20-35-21-32/h5-8,17-19,23,35H,9-16,20-21H2,1-4H3,(H2,34,36,37).

What are the key properties of 5-bromo-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-[2-(3-methylazetidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine?

5-bromo-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-[2-(3-methylazetidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine has a molecular weight of 651.65 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-[2-(3-methylazetidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 165391438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).