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

C32H44BrN7O4S — CID 167682792

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

5-bromo-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 167682792) has the molecular formula C32H44BrN7O4S and a molecular weight of 702.72 g/mol. Its IUPAC name is 5-bromo-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 167682792
• Molecular Formula: C32H44BrN7O4S
• Molecular Weight: 702.72 g/mol
• Exact Mass: 701.24
• IUPAC Name: 5-bromo-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3cccc(OC)c3CS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C32H44BrN7O4S/c1-6-22-18-27(30(44-4)19-28(22)40-12-10-23(11-13-40)39-16-14-38(2)15-17-39)36-32-34-20-25(33)31(37-32)35-26-8-7-9-29(43-3)24(26)21-45(5,41)42/h7-9,18-20,23H,6,10-17,21H2,1-5H3,(H2,34,35,36,37)
• InChIKey: YRRBOWHAJNQNNT-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.72
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 5-bromo-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine (CID 167682792) is 5-bromo-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-bromo-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(Br)c(Nc3cccc(OC)c3CS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

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

The InChIKey is YRRBOWHAJNQNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44BrN7O4S/c1-6-22-18-27(30(44-4)19-28(22)40-12-10-23(11-13-40)39-16-14-38(2)15-17-39)36-32-34-20-25(33)31(37-32)35-26-8-7-9-29(43-3)24(26)21-45(5,41)42/h7-9,18-20,23H,6,10-17,21H2,1-5H3,(H2,34,35,36,37).

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

5-bromo-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 702.72 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 167682792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).