N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide

C38H37Cl2N5O3 — CID 164610252

About N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide (PubChem CID 164610252) has the molecular formula C38H37Cl2N5O3 and a molecular weight of 682.65 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide
• PubChem CID: 164610252
• Molecular Formula: C38H37Cl2N5O3
• Molecular Weight: 682.65 g/mol
• Exact Mass: 681.23
• IUPAC Name: N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(CCN2CCC(c3ccccc3)C2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
• InChI: InChI=1S/C38H37Cl2N5O3/c1-5-33(46)42-30-18-24(13-15-45-16-14-27(22-45)25-9-7-6-8-10-25)17-23(2)37(30)44-38-41-21-28-19-26(11-12-29(28)43-38)34-35(39)31(47-3)20-32(48-4)36(34)40/h5-12,17-21,27H,1,13-16,22H2,2-4H3,(H,42,46)(H,41,43,44)
• InChIKey: DAZFAVCENJLEJS-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.65
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	2
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 N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide (CID 164610252) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(CCN2CCC(c3ccccc3)C2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.

What is the InChIKey of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide?

The InChIKey is DAZFAVCENJLEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37Cl2N5O3/c1-5-33(46)42-30-18-24(13-15-45-16-14-27(22-45)25-9-7-6-8-10-25)17-23(2)37(30)44-38-41-21-28-19-26(11-12-29(28)43-38)34-35(39)31(47-3)20-32(48-4)36(34)40/h5-12,17-21,27H,1,13-16,22H2,2-4H3,(H,42,46)(H,41,43,44).

What are the key properties of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide?

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide has a molecular weight of 682.65 g/mol, XLogP of 8.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 164610252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).