N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide

C31H36Cl2N6O5S — CID 157493724

About N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide

N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 157493724) has the molecular formula C31H36Cl2N6O5S and a molecular weight of 675.64 g/mol. Its IUPAC name is N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 157493724
• Molecular Formula: C31H36Cl2N6O5S
• Molecular Weight: 675.64 g/mol
• Exact Mass: 674.18
• IUPAC Name: N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Cc1cc(N(C)C(=O)Cc2c(Cl)c(CC)cc(OC)c2Cl)ncn1
• InChI: InChI=1S/C31H36Cl2N6O5S/c1-6-20-15-26(44-4)31(33)24(30(20)32)18-29(41)37(3)27-16-22(34-19-35-27)14-21-8-9-23(17-25(21)36-28(40)7-2)38-10-12-39(13-11-38)45(5,42)43/h7-9,15-17,19H,2,6,10-14,18H2,1,3-5H3,(H,36,40)
• InChIKey: WUKDDJUPHMGENE-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 125.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.64
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide (CID 157493724) is N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Cc1cc(N(C)C(=O)Cc2c(Cl)c(CC)cc(OC)c2Cl)ncn1.

What is the InChIKey of N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is WUKDDJUPHMGENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N6O5S/c1-6-20-15-26(44-4)31(33)24(30(20)32)18-29(41)37(3)27-16-22(34-19-35-27)14-21-8-9-23(17-25(21)36-28(40)7-2)38-10-12-39(13-11-38)45(5,42)43/h7-9,15-17,19H,2,6,10-14,18H2,1,3-5H3,(H,36,40).

What are the key properties of N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?

N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 675.64 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 157493724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).