N-[(3R)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(5-chlorothiophen-2-yl)prop-2-enamide;2,2,2-trifluoroacetic acid

C22H19ClF3N5O4S — CID 70123009

About N-[(3R)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(5-chlorothiophen-2-yl)prop-2-enamide;2,2,2-trifluoroacetic acid

N-[(3R)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(5-chlorothiophen-2-yl)prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 70123009) has the molecular formula C22H19ClF3N5O4S and a molecular weight of 541.94 g/mol. Its IUPAC name is N-[(3R)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(5-chlorothiophen-2-yl)prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(3R)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(5-chlorothiophen-2-yl)prop-2-enamide;2,2,2-trifluoroacetic acid
• PubChem CID: 70123009
• Molecular Formula: C22H19ClF3N5O4S
• Molecular Weight: 541.94 g/mol
• Exact Mass: 541.08
• IUPAC Name: N-[(3R)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(5-chlorothiophen-2-yl)prop-2-enamide;2,2,2-trifluoroacetic acid
• SMILES: Nc1ncnc2cc(CN3CC[C@@H](NC(=O)C=Cc4ccc(Cl)s4)C3=O)ccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H18ClN5O2S.C2HF3O2/c21-17-5-2-13(29-17)3-6-18(27)25-15-7-8-26(20(15)28)10-12-1-4-14-16(9-12)23-11-24-19(14)22;3-2(4,5)1(6)7/h1-6,9,11,15H,7-8,10H2,(H,25,27)(H2,22,23,24);(H,6,7)/t15-;/m1./s1
• InChIKey: MAKAJFIUVMRSIT-XFULWGLBSA-N
• XLogP: 3.49
• TPSA: 138.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.94
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
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-[(3R)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(5-chlorothiophen-2-yl)prop-2-enamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(3R)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(5-chlorothiophen-2-yl)prop-2-enamide;2,2,2-trifluoroacetic acid (CID 70123009) is N-[(3R)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(5-chlorothiophen-2-yl)prop-2-enamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(3R)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(5-chlorothiophen-2-yl)prop-2-enamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(3R)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(5-chlorothiophen-2-yl)prop-2-enamide;2,2,2-trifluoroacetic acid is Nc1ncnc2cc(CN3CC[C@@H](NC(=O)C=Cc4ccc(Cl)s4)C3=O)ccc12.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(3R)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(5-chlorothiophen-2-yl)prop-2-enamide;2,2,2-trifluoroacetic acid?

The InChIKey is MAKAJFIUVMRSIT-XFULWGLBSA-N. The full InChI is InChI=1S/C20H18ClN5O2S.C2HF3O2/c21-17-5-2-13(29-17)3-6-18(27)25-15-7-8-26(20(15)28)10-12-1-4-14-16(9-12)23-11-24-19(14)22;3-2(4,5)1(6)7/h1-6,9,11,15H,7-8,10H2,(H,25,27)(H2,22,23,24);(H,6,7)/t15-;/m1./s1.

What are the key properties of N-[(3R)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(5-chlorothiophen-2-yl)prop-2-enamide;2,2,2-trifluoroacetic acid?

N-[(3R)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(5-chlorothiophen-2-yl)prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 541.94 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(5-chlorothiophen-2-yl)prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70123009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).