prop-2-enoyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate

C30H33ClF3N7O5 — CID 175085382

About prop-2-enoyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate

prop-2-enoyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 175085382) has the molecular formula C30H33ClF3N7O5 and a molecular weight of 664.09 g/mol. Its IUPAC name is prop-2-enoyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: prop-2-enoyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 175085382
• Molecular Formula: C30H33ClF3N7O5
• Molecular Weight: 664.09 g/mol
• Exact Mass: 663.22
• IUPAC Name: prop-2-enoyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate
• SMILES: C=CC(=O)OC(=O)N1CCN(c2nc(OCC3CCC(COC)N3C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1
• InChI: InChI=1S/C30H33ClF3N7O5/c1-4-25(42)46-29(43)41-11-9-40(10-12-41)27-20-13-22(31)19(26-21(30(32,33)34)7-8-24(35)37-26)14-23(20)36-28(38-27)45-16-18-6-5-17(15-44-3)39(18)2/h4,7-8,13-14,17-18H,1,5-6,9-12,15-16H2,2-3H3,(H2,35,37)
• InChIKey: SXOBHTSHEIPGOT-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 136.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.09
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enoyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of prop-2-enoyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate (CID 175085382) is prop-2-enoyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for prop-2-enoyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for prop-2-enoyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate is C=CC(=O)OC(=O)N1CCN(c2nc(OCC3CCC(COC)N3C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.

What is the InChIKey of prop-2-enoyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is SXOBHTSHEIPGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N7O5/c1-4-25(42)46-29(43)41-11-9-40(10-12-41)27-20-13-22(31)19(26-21(30(32,33)34)7-8-24(35)37-26)14-23(20)36-28(38-27)45-16-18-6-5-17(15-44-3)39(18)2/h4,7-8,13-14,17-18H,1,5-6,9-12,15-16H2,2-3H3,(H2,35,37).

What are the key properties of prop-2-enoyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate?

prop-2-enoyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 664.09 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enoyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175085382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).