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

C31H41ClN8O3S — CID 167014239

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

5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine (PubChem CID 167014239) has the molecular formula C31H41ClN8O3S and a molecular weight of 641.24 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine
• PubChem CID: 167014239
• Molecular Formula: C31H41ClN8O3S
• Molecular Weight: 641.24 g/mol
• Exact Mass: 640.27
• IUPAC Name: 5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3c2N(S(C)(=O)=O)C(C)C3)n1
• InChI: InChI=1S/C31H41ClN8O3S/c1-21-18-22-6-5-7-27(29(22)40(21)44(4,41)42)34-30-25(32)20-33-31(36-30)35-26-9-8-24(19-28(26)43-3)38-12-10-23(11-13-38)39-16-14-37(2)15-17-39/h5-9,19-21,23H,10-18H2,1-4H3,(H2,33,34,35,36)
• InChIKey: HYFTUAGMIHCHMR-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.24
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine (CID 167014239) is 5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3c2N(S(C)(=O)=O)C(C)C3)n1.

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

The InChIKey is HYFTUAGMIHCHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN8O3S/c1-21-18-22-6-5-7-27(29(22)40(21)44(4,41)42)34-30-25(32)20-33-31(36-30)35-26-9-8-24(19-28(26)43-3)38-12-10-23(11-13-38)39-16-14-37(2)15-17-39/h5-9,19-21,23H,10-18H2,1-4H3,(H2,33,34,35,36).

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

5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine has a molecular weight of 641.24 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 167014239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).