N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide

C29H29ClN6O — CID 122475612

About N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide

N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide (PubChem CID 122475612) has the molecular formula C29H29ClN6O and a molecular weight of 513.05 g/mol. Its IUPAC name is N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 122475612
• Molecular Formula: C29H29ClN6O
• Molecular Weight: 513.05 g/mol
• Exact Mass: 512.21
• IUPAC Name: N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cccc(Cl)c4)c3n2)ccc1N1CCC(N(C)C)C1
• InChI: InChI=1S/C29H29ClN6O/c1-4-27(37)33-25-16-22(11-12-26(25)36-14-13-23(18-36)35(2)3)32-29-31-17-20-8-6-10-24(28(20)34-29)19-7-5-9-21(30)15-19/h4-12,15-17,23H,1,13-14,18H2,2-3H3,(H,33,37)(H,31,32,34)
• InChIKey: JXECGZVNPOQWPV-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.05
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide (CID 122475612) is N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cccc(Cl)c4)c3n2)ccc1N1CCC(N(C)C)C1.

What is the InChIKey of N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is JXECGZVNPOQWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O/c1-4-27(37)33-25-16-22(11-12-26(25)36-14-13-23(18-36)35(2)3)32-29-31-17-20-8-6-10-24(28(20)34-29)19-7-5-9-21(30)15-19/h4-12,15-17,23H,1,13-14,18H2,2-3H3,(H,33,37)(H,31,32,34).

What are the key properties of N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide?

N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 513.05 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122475612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).