4-[4-amino-6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C32H25ClF4N4O2 — CID 176919507

About 4-[4-amino-6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-amino-6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 176919507) has the molecular formula C32H25ClF4N4O2 and a molecular weight of 609.02 g/mol. Its IUPAC name is 4-[4-amino-6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-amino-6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 176919507
• Molecular Formula: C32H25ClF4N4O2
• Molecular Weight: 609.02 g/mol
• Exact Mass: 608.16
• IUPAC Name: 4-[4-amino-6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(Cl)c(C(=C)C)c4c(N)nc(OCC56CCCN5CC(=C(F)F)C6)nc4c3F)c12
• InChI: InChI=1S/C32H25ClF4N4O2/c1-4-19-21(34)7-6-16-10-18(42)11-20(23(16)19)24-26(33)22(15(2)3)25-28(27(24)35)39-31(40-30(25)38)43-14-32-8-5-9-41(32)13-17(12-32)29(36)37/h1,6-7,10-11,42H,2,5,8-9,12-14H2,3H3,(H2,38,39,40)
• InChIKey: VEDZDAIEMXPTAF-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.02
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-amino-6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 176919507) is 4-[4-amino-6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-amino-6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-amino-6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(Cl)c(C(=C)C)c4c(N)nc(OCC56CCCN5CC(=C(F)F)C6)nc4c3F)c12.

What is the InChIKey of 4-[4-amino-6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is VEDZDAIEMXPTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClF4N4O2/c1-4-19-21(34)7-6-16-10-18(42)11-20(23(16)19)24-26(33)22(15(2)3)25-28(27(24)35)39-31(40-30(25)38)43-14-32-8-5-9-41(32)13-17(12-32)29(36)37/h1,6-7,10-11,42H,2,5,8-9,12-14H2,3H3,(H2,38,39,40).

What are the key properties of 4-[4-amino-6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-amino-6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 609.02 g/mol, XLogP of 7.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 176919507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).