1-[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C25H26Cl2N4O4 — CID 134321696

About 1-[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 134321696) has the molecular formula C25H26Cl2N4O4 and a molecular weight of 517.41 g/mol. Its IUPAC name is 1-[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 134321696
• Molecular Formula: C25H26Cl2N4O4
• Molecular Weight: 517.41 g/mol
• Exact Mass: 516.13
• IUPAC Name: 1-[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H](Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1COC
• InChI: InChI=1S/C25H26Cl2N4O4/c1-5-21(32)31-12-16(9-17(31)13-33-2)29-25-28-11-15-8-14(6-7-18(15)30-25)22-23(26)19(34-3)10-20(35-4)24(22)27/h5-8,10-11,16-17H,1,9,12-13H2,2-4H3,(H,28,29,30)/t16-,17-/m0/s1
• InChIKey: WVGUQSMGSAIPIE-IRXDYDNUSA-N
• XLogP: 4.83
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.41
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 134321696) is 1-[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1COC.

What is the InChIKey of 1-[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is WVGUQSMGSAIPIE-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H26Cl2N4O4/c1-5-21(32)31-12-16(9-17(31)13-33-2)29-25-28-11-15-8-14(6-7-18(15)30-25)22-23(26)19(34-3)10-20(35-4)24(22)27/h5-8,10-11,16-17H,1,9,12-13H2,2-4H3,(H,28,29,30)/t16-,17-/m0/s1.

What are the key properties of 1-[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

1-[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 517.41 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134321696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).