5-chloro-4-N-(1-ethylsulfonylindol-3-yl)-2-N-[2-methoxy-4-[[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine

C32H34ClN7O5S — CID 166520851

About 5-chloro-4-N-(1-ethylsulfonylindol-3-yl)-2-N-[2-methoxy-4-[[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(1-ethylsulfonylindol-3-yl)-2-N-[2-methoxy-4-[[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine (PubChem CID 166520851) has the molecular formula C32H34ClN7O5S and a molecular weight of 664.19 g/mol. Its IUPAC name is 5-chloro-4-N-(1-ethylsulfonylindol-3-yl)-2-N-[2-methoxy-4-[[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(1-ethylsulfonylindol-3-yl)-2-N-[2-methoxy-4-[[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 166520851
• Molecular Formula: C32H34ClN7O5S
• Molecular Weight: 664.19 g/mol
• Exact Mass: 663.20
• IUPAC Name: 5-chloro-4-N-(1-ethylsulfonylindol-3-yl)-2-N-[2-methoxy-4-[[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine
• SMILES: CCS(=O)(=O)n1cc(Nc2nc(Nc3ccc(Oc4ccnc(OCCN5CCCC5)c4)cc3OC)ncc2Cl)c2ccccc21
• InChI: InChI=1S/C32H34ClN7O5S/c1-3-46(41,42)40-21-27(24-8-4-5-9-28(24)40)36-31-25(33)20-35-32(38-31)37-26-11-10-22(18-29(26)43-2)45-23-12-13-34-30(19-23)44-17-16-39-14-6-7-15-39/h4-5,8-13,18-21H,3,6-7,14-17H2,1-2H3,(H2,35,36,37,38)
• InChIKey: SUPJXVZBEHWFJN-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 132.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.19
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(1-ethylsulfonylindol-3-yl)-2-N-[2-methoxy-4-[[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(1-ethylsulfonylindol-3-yl)-2-N-[2-methoxy-4-[[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine (CID 166520851) is 5-chloro-4-N-(1-ethylsulfonylindol-3-yl)-2-N-[2-methoxy-4-[[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(1-ethylsulfonylindol-3-yl)-2-N-[2-methoxy-4-[[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(1-ethylsulfonylindol-3-yl)-2-N-[2-methoxy-4-[[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine is CCS(=O)(=O)n1cc(Nc2nc(Nc3ccc(Oc4ccnc(OCCN5CCCC5)c4)cc3OC)ncc2Cl)c2ccccc21.

What is the InChIKey of 5-chloro-4-N-(1-ethylsulfonylindol-3-yl)-2-N-[2-methoxy-4-[[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine?

The InChIKey is SUPJXVZBEHWFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN7O5S/c1-3-46(41,42)40-21-27(24-8-4-5-9-28(24)40)36-31-25(33)20-35-32(38-31)37-26-11-10-22(18-29(26)43-2)45-23-12-13-34-30(19-23)44-17-16-39-14-6-7-15-39/h4-5,8-13,18-21H,3,6-7,14-17H2,1-2H3,(H2,35,36,37,38).

What are the key properties of 5-chloro-4-N-(1-ethylsulfonylindol-3-yl)-2-N-[2-methoxy-4-[[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine?

5-chloro-4-N-(1-ethylsulfonylindol-3-yl)-2-N-[2-methoxy-4-[[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine has a molecular weight of 664.19 g/mol, XLogP of 6.44, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(1-ethylsulfonylindol-3-yl)-2-N-[2-methoxy-4-[[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166520851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).