4-[6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine;ethane

C39H41ClF4N6O — CID 176919453

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

4-[6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine;ethane (PubChem CID 176919453) has the molecular formula C39H41ClF4N6O and a molecular weight of 721.24 g/mol. Its IUPAC name is 4-[6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine;ethane.

Molecular Properties

• Compound Name: 4-[6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine;ethane
• PubChem CID: 176919453
• Molecular Formula: C39H41ClF4N6O
• Molecular Weight: 721.24 g/mol
• Exact Mass: 720.30
• IUPAC Name: 4-[6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine;ethane
• SMILES: C#Cc1c(F)ccc2cc(N)cc(-c3c(Cl)c(C(=C)C)c4c(N5CCN[C@H](C)C5)nc(OCC56CCCN5CC(=C(F)F)C6)nc4c3F)c12.CC
• InChI: InChI=1S/C37H35ClF4N6O.C2H6/c1-5-24-26(39)8-7-21-13-23(43)14-25(28(21)24)29-31(38)27(19(2)3)30-33(32(29)40)45-36(46-35(30)47-12-10-44-20(4)16-47)49-18-37-9-6-11-48(37)17-22(15-37)34(41)42;1-2/h1,7-8,13-14,20,44H,2,6,9-12,15-18,43H2,3-4H3;1-2H3/t20-,37?;/m1./s1
• InChIKey: GPTQVEVZQNIVGI-FEFFJLBSSA-N
• XLogP: 8.57
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.24
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine;ethane (CID 176919453) is 4-[6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine;ethane.

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

The canonical SMILES for 4-[6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine;ethane is C#Cc1c(F)ccc2cc(N)cc(-c3c(Cl)c(C(=C)C)c4c(N5CCN[C@H](C)C5)nc(OCC56CCCN5CC(=C(F)F)C6)nc4c3F)c12.CC.

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

The InChIKey is GPTQVEVZQNIVGI-FEFFJLBSSA-N. The full InChI is InChI=1S/C37H35ClF4N6O.C2H6/c1-5-24-26(39)8-7-21-13-23(43)14-25(28(21)24)29-31(38)27(19(2)3)30-33(32(29)40)45-36(46-35(30)47-12-10-44-20(4)16-47)49-18-37-9-6-11-48(37)17-22(15-37)34(41)42;1-2/h1,7-8,13-14,20,44H,2,6,9-12,15-18,43H2,3-4H3;1-2H3/t20-,37?;/m1./s1.

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

4-[6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine;ethane has a molecular weight of 721.24 g/mol, XLogP of 8.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]-5-prop-1-en-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine;ethane is sourced from PubChem (CID 176919453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).