5-bromo-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine

C30H39BrN8O3S — CID 168870485

About 5-bromo-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine

5-bromo-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine (PubChem CID 168870485) has the molecular formula C30H39BrN8O3S and a molecular weight of 671.67 g/mol. Its IUPAC name is 5-bromo-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine
• PubChem CID: 168870485
• Molecular Formula: C30H39BrN8O3S
• Molecular Weight: 671.67 g/mol
• Exact Mass: 670.20
• IUPAC Name: 5-bromo-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Br)c(Nc2cccc3c2N(S(C)(=O)=O)CC3)n1
• InChI: InChI=1S/C30H39BrN8O3S/c1-36-15-17-38(18-16-36)22-10-12-37(13-11-22)23-7-8-25(27(19-23)42-2)34-30-32-20-24(31)29(35-30)33-26-6-4-5-21-9-14-39(28(21)26)43(3,40)41/h4-8,19-20,22H,9-18H2,1-3H3,(H2,32,33,34,35)
• InChIKey: QXZUKINELFVHOQ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 106.17 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	671.67
LogP ≤ 5	4.27
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-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine (CID 168870485) is 5-bromo-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Br)c(Nc2cccc3c2N(S(C)(=O)=O)CC3)n1.

What is the InChIKey of 5-bromo-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine?

The InChIKey is QXZUKINELFVHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrN8O3S/c1-36-15-17-38(18-16-36)22-10-12-37(13-11-22)23-7-8-25(27(19-23)42-2)34-30-32-20-24(31)29(35-30)33-26-6-4-5-21-9-14-39(28(21)26)43(3,40)41/h4-8,19-20,22H,9-18H2,1-3H3,(H2,32,33,34,35).

What are the key properties of 5-bromo-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine?

5-bromo-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine has a molecular weight of 671.67 g/mol, XLogP of 4.27, 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-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 168870485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).