N-[4-[[[1-[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]ethyl]pyrazol-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide

C20H21Cl2N7O3S — CID 166044525

About N-[4-[[[1-[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]ethyl]pyrazol-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[[1-[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]ethyl]pyrazol-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 166044525) has the molecular formula C20H21Cl2N7O3S and a molecular weight of 510.41 g/mol. Its IUPAC name is N-[4-[[[1-[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]ethyl]pyrazol-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[[1-[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]ethyl]pyrazol-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide
• PubChem CID: 166044525
• Molecular Formula: C20H21Cl2N7O3S
• Molecular Weight: 510.41 g/mol
• Exact Mass: 509.08
• IUPAC Name: N-[4-[[[1-[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]ethyl]pyrazol-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide
• SMILES: CC(c1cc(Cl)c(OCCCl)c(C#N)c1)n1cc(NCc2ccnc(NS(C)(=O)=O)n2)cn1
• InChI: InChI=1S/C20H21Cl2N7O3S/c1-13(14-7-15(9-23)19(18(22)8-14)32-6-4-21)29-12-17(11-26-29)25-10-16-3-5-24-20(27-16)28-33(2,30)31/h3,5,7-8,11-13,25H,4,6,10H2,1-2H3,(H,24,27,28)
• InChIKey: DWRYJUFLPMMDDA-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 134.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.41
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[1-[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]ethyl]pyrazol-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide?

The IUPAC name of N-[4-[[[1-[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]ethyl]pyrazol-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide (CID 166044525) is N-[4-[[[1-[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]ethyl]pyrazol-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[4-[[[1-[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]ethyl]pyrazol-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide?

The canonical SMILES for N-[4-[[[1-[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]ethyl]pyrazol-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide is CC(c1cc(Cl)c(OCCCl)c(C#N)c1)n1cc(NCc2ccnc(NS(C)(=O)=O)n2)cn1.

What is the InChIKey of N-[4-[[[1-[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]ethyl]pyrazol-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide?

The InChIKey is DWRYJUFLPMMDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N7O3S/c1-13(14-7-15(9-23)19(18(22)8-14)32-6-4-21)29-12-17(11-26-29)25-10-16-3-5-24-20(27-16)28-33(2,30)31/h3,5,7-8,11-13,25H,4,6,10H2,1-2H3,(H,24,27,28).

What are the key properties of N-[4-[[[1-[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]ethyl]pyrazol-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide?

N-[4-[[[1-[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]ethyl]pyrazol-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 510.41 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[1-[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]ethyl]pyrazol-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 166044525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).