1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;bis(prop-2-enoic acid)

C98H86Cl4F8N18O6 — CID 167566871

About 1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;bis(prop-2-enoic acid)

1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;bis(prop-2-enoic acid) (PubChem CID 167566871) has the molecular formula C98H86Cl4F8N18O6 and a molecular weight of 1905.68 g/mol. Its IUPAC name is 1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;bis(prop-2-enoic acid).

Molecular Properties

• Compound Name: 1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;bis(prop-2-enoic acid)
• PubChem CID: 167566871
• Molecular Formula: C98H86Cl4F8N18O6
• Molecular Weight: 1905.68 g/mol
• Exact Mass: 1902.56
• IUPAC Name: 1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;bis(prop-2-enoic acid)
• SMILES: C=CC(=O)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1C#C[C@@]1(F)CCN(C)C1.C=CC(=O)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1C#C[C@]1(F)CCN(C)C1.C=CC(=O)O.C=CC(=O)O.CN1CC[C@@](F)(C#Cc2cc3ncnc(Nc4cccc(Cl)c4F)c3cc2N)C1.CN1CC[C@](F)(C#Cc2cc3ncnc(Nc4cccc(Cl)c4F)c3cc2N)C1
• InChI: InChI=1S/2C25H21ClF2N4O.2C21H18ClF2N5.2C3H4O2/c2*1-3-18(33)11-17-12-19-22(13-16(17)7-8-25(28)9-10-32(2)14-25)29-15-30-24(19)31-21-6-4-5-20(26)23(21)27;2*1-29-8-7-21(24,11-29)6-5-13-9-18-14(10-16(13)25)20(27-12-26-18)28-17-4-2-3-15(22)19(17)23;2*1-2-3(4)5/h2*3-6,12-13,15H,1,9-11,14H2,2H3,(H,29,30,31);2*2-4,9-10,12H,7-8,11,25H2,1H3,(H,26,27,28);2*2H,1H2,(H,4,5)/t2*25-;2*21-;;/m1010../s1
• InChIKey: FJYGFLVDQOWCMA-YOUHWIEVSA-N
• XLogP: 18.52
• TPSA: 324.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1905.68
LogP ≤ 5	18.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;bis(prop-2-enoic acid)?

The IUPAC name of 1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;bis(prop-2-enoic acid) (CID 167566871) is 1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;bis(prop-2-enoic acid).

What is the SMILES notation for 1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;bis(prop-2-enoic acid)?

The canonical SMILES for 1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;bis(prop-2-enoic acid) is C=CC(=O)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1C#C[C@@]1(F)CCN(C)C1.C=CC(=O)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1C#C[C@]1(F)CCN(C)C1.C=CC(=O)O.C=CC(=O)O.CN1CC[C@@](F)(C#Cc2cc3ncnc(Nc4cccc(Cl)c4F)c3cc2N)C1.CN1CC[C@](F)(C#Cc2cc3ncnc(Nc4cccc(Cl)c4F)c3cc2N)C1.

What is the InChIKey of 1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;bis(prop-2-enoic acid)?

The InChIKey is FJYGFLVDQOWCMA-YOUHWIEVSA-N. The full InChI is InChI=1S/2C25H21ClF2N4O.2C21H18ClF2N5.2C3H4O2/c2*1-3-18(33)11-17-12-19-22(13-16(17)7-8-25(28)9-10-32(2)14-25)29-15-30-24(19)31-21-6-4-5-20(26)23(21)27;2*1-29-8-7-21(24,11-29)6-5-13-9-18-14(10-16(13)25)20(27-12-26-18)28-17-4-2-3-15(22)19(17)23;2*1-2-3(4)5/h2*3-6,12-13,15H,1,9-11,14H2,2H3,(H,29,30,31);2*2-4,9-10,12H,7-8,11,25H2,1H3,(H,26,27,28);2*2H,1H2,(H,4,5)/t2*25-;2*21-;;/m1010../s1.

What are the key properties of 1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;bis(prop-2-enoic acid)?

1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;bis(prop-2-enoic acid) has a molecular weight of 1905.68 g/mol, XLogP of 18.52, 16 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3R)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;4-N-(3-chloro-2-fluorophenyl)-7-[2-[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]ethynyl]quinazoline-4,6-diamine;bis(prop-2-enoic acid) is sourced from PubChem (CID 167566871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).