N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2,6-dimethyl-3-(3-methylbutoxy)phenyl]-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C34H44ClN7O4S — CID 163247990

About N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2,6-dimethyl-3-(3-methylbutoxy)phenyl]-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2,6-dimethyl-3-(3-methylbutoxy)phenyl]-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 163247990) has the molecular formula C34H44ClN7O4S and a molecular weight of 682.29 g/mol. Its IUPAC name is N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2,6-dimethyl-3-(3-methylbutoxy)phenyl]-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2,6-dimethyl-3-(3-methylbutoxy)phenyl]-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• PubChem CID: 163247990
• Molecular Formula: C34H44ClN7O4S
• Molecular Weight: 682.29 g/mol
• Exact Mass: 681.29
• IUPAC Name: N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2,6-dimethyl-3-(3-methylbutoxy)phenyl]-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• SMILES: CCc1c(Oc2cccc(N3CCN(C)CC3)c2Cl)nc(NS(=O)(=O)c2cnn(C)c2)nc1-c1c(C)ccc(OCCC(C)C)c1C
• InChI: InChI=1S/C34H44ClN7O4S/c1-8-26-32(30-23(4)12-13-28(24(30)5)45-19-14-22(2)3)37-34(39-47(43,44)25-20-36-41(7)21-25)38-33(26)46-29-11-9-10-27(31(29)35)42-17-15-40(6)16-18-42/h9-13,20-22H,8,14-19H2,1-7H3,(H,37,38,39)
• InChIKey: SHRWANVBFSKYHI-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 114.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.29
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2,6-dimethyl-3-(3-methylbutoxy)phenyl]-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The IUPAC name of N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2,6-dimethyl-3-(3-methylbutoxy)phenyl]-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 163247990) is N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2,6-dimethyl-3-(3-methylbutoxy)phenyl]-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

What is the SMILES notation for N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2,6-dimethyl-3-(3-methylbutoxy)phenyl]-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The canonical SMILES for N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2,6-dimethyl-3-(3-methylbutoxy)phenyl]-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is CCc1c(Oc2cccc(N3CCN(C)CC3)c2Cl)nc(NS(=O)(=O)c2cnn(C)c2)nc1-c1c(C)ccc(OCCC(C)C)c1C.

What is the InChIKey of N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2,6-dimethyl-3-(3-methylbutoxy)phenyl]-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The InChIKey is SHRWANVBFSKYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44ClN7O4S/c1-8-26-32(30-23(4)12-13-28(24(30)5)45-19-14-22(2)3)37-34(39-47(43,44)25-20-36-41(7)21-25)38-33(26)46-29-11-9-10-27(31(29)35)42-17-15-40(6)16-18-42/h9-13,20-22H,8,14-19H2,1-7H3,(H,37,38,39).

What are the key properties of N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2,6-dimethyl-3-(3-methylbutoxy)phenyl]-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2,6-dimethyl-3-(3-methylbutoxy)phenyl]-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 682.29 g/mol, XLogP of 6.48, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2,6-dimethyl-3-(3-methylbutoxy)phenyl]-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 163247990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).