N-[[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide

C25H27Cl2N5O5S — CID 134321727

About N-[[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide

N-[[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide (PubChem CID 134321727) has the molecular formula C25H27Cl2N5O5S and a molecular weight of 580.49 g/mol. Its IUPAC name is N-[[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide
• PubChem CID: 134321727
• Molecular Formula: C25H27Cl2N5O5S
• Molecular Weight: 580.49 g/mol
• Exact Mass: 579.11
• IUPAC Name: N-[[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide
• SMILES: C=CC(=O)N1CC(Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)CC1CNS(C)(=O)=O
• InChI: InChI=1S/C25H27Cl2N5O5S/c1-5-21(33)32-13-16(9-17(32)12-29-38(4,34)35)30-25-28-11-15-8-14(6-7-18(15)31-25)22-23(26)19(36-2)10-20(37-3)24(22)27/h5-8,10-11,16-17,29H,1,9,12-13H2,2-4H3,(H,28,30,31)
• InChIKey: DAITXVHOJISBLW-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.49
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
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-[[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide (CID 134321727) is N-[[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide is C=CC(=O)N1CC(Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)CC1CNS(C)(=O)=O.

What is the InChIKey of N-[[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide?

The InChIKey is DAITXVHOJISBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O5S/c1-5-21(33)32-13-16(9-17(32)12-29-38(4,34)35)30-25-28-11-15-8-14(6-7-18(15)31-25)22-23(26)19(36-2)10-20(37-3)24(22)27/h5-8,10-11,16-17,29H,1,9,12-13H2,2-4H3,(H,28,30,31).

What are the key properties of N-[[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide?

N-[[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide has a molecular weight of 580.49 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 134321727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).