N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]ethenesulfonamide

C24H21ClN6O3S — CID 42602379

About N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]ethenesulfonamide

N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]ethenesulfonamide (PubChem CID 42602379) has the molecular formula C24H21ClN6O3S and a molecular weight of 508.99 g/mol. Its IUPAC name is N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]ethenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]ethenesulfonamide
• PubChem CID: 42602379
• Molecular Formula: C24H21ClN6O3S
• Molecular Weight: 508.99 g/mol
• Exact Mass: 508.11
• IUPAC Name: N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]ethenesulfonamide
• SMILES: C=CS(=O)(=O)Nc1cccc(Nc2cc(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncn2)c1
• InChI: InChI=1S/C24H21ClN6O3S/c1-2-35(32,33)31-19-8-5-7-17(12-19)29-23-14-24(28-16-27-23)30-18-9-10-22(21(25)13-18)34-15-20-6-3-4-11-26-20/h2-14,16,31H,1,15H2,(H2,27,28,29,30)
• InChIKey: BYBCYMXMWVSBOD-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.99
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]ethenesulfonamide?

The IUPAC name of N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]ethenesulfonamide (CID 42602379) is N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]ethenesulfonamide.

What is the SMILES notation for N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]ethenesulfonamide?

The canonical SMILES for N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]ethenesulfonamide is C=CS(=O)(=O)Nc1cccc(Nc2cc(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncn2)c1.

What is the InChIKey of N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]ethenesulfonamide?

The InChIKey is BYBCYMXMWVSBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O3S/c1-2-35(32,33)31-19-8-5-7-17(12-19)29-23-14-24(28-16-27-23)30-18-9-10-22(21(25)13-18)34-15-20-6-3-4-11-26-20/h2-14,16,31H,1,15H2,(H2,27,28,29,30).

What are the key properties of N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]ethenesulfonamide?

N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]ethenesulfonamide has a molecular weight of 508.99 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]ethenesulfonamide is sourced from PubChem (CID 42602379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).