(E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4,4-difluorobut-2-en-1-one;tert-butyl (3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate;(E)-4,4-difluorobut-2-enoic acid

C65H76Cl2F10N14O7 — CID 158940364

About (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4,4-difluorobut-2-en-1-one;tert-butyl (3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate;(E)-4,4-difluorobut-2-enoic acid

(E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4,4-difluorobut-2-en-1-one;tert-butyl (3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate;(E)-4,4-difluorobut-2-enoic acid (PubChem CID 158940364) has the molecular formula C65H76Cl2F10N14O7 and a molecular weight of 1426.30 g/mol. Its IUPAC name is (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4,4-difluorobut-2-en-1-one;tert-butyl (3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate;(E)-4,4-difluorobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4,4-difluorobut-2-en-1-one;tert-butyl (3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate;(E)-4,4-difluorobut-2-enoic acid
• PubChem CID: 158940364
• Molecular Formula: C65H76Cl2F10N14O7
• Molecular Weight: 1426.30 g/mol
• Exact Mass: 1424.52
• IUPAC Name: (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4,4-difluorobut-2-en-1-one;tert-butyl (3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate;(E)-4,4-difluorobut-2-enoic acid
• SMILES: Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)/C=C/C(F)F)C[C@@H]4C)c3cc2Cl)c1C(F)(F)F.Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c3cc2Cl)c1C(F)(F)F.O=C(O)/C=C/C(F)F
• InChI: InChI=1S/C31H39ClF3N7O3.C30H33ClF5N7O2.C4H4F2O2/c1-17-12-24(36)38-26(25(17)31(33,34)35)20-14-23-21(13-22(20)32)27(39-28(37-23)44-16-19-8-7-9-40(19)6)42-11-10-41(15-18(42)2)29(43)45-30(3,4)5;1-16-11-24(37)39-27(26(16)30(34,35)36)19-13-22-20(12-21(19)31)28(40-29(38-22)45-15-18-5-4-8-41(18)3)43-10-9-42(14-17(43)2)25(44)7-6-23(32)33;5-3(6)1-2-4(7)8/h12-14,18-19H,7-11,15-16H2,1-6H3,(H2,36,38);6-7,11-13,17-18,23H,4-5,8-10,14-15H2,1-3H3,(H2,37,39);1-3H,(H,7,8)/b;7-6+;2-1+/t18-,19-;17-,18-;/m00./s1
• InChIKey: JKDZVWFHIBAUIV-DSNQWQRPSA-N
• XLogP: 12.65
• TPSA: 247.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1426.30
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4,4-difluorobut-2-en-1-one;tert-butyl (3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate;(E)-4,4-difluorobut-2-enoic acid?

The IUPAC name of (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4,4-difluorobut-2-en-1-one;tert-butyl (3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate;(E)-4,4-difluorobut-2-enoic acid (CID 158940364) is (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4,4-difluorobut-2-en-1-one;tert-butyl (3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate;(E)-4,4-difluorobut-2-enoic acid.

What is the SMILES notation for (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4,4-difluorobut-2-en-1-one;tert-butyl (3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate;(E)-4,4-difluorobut-2-enoic acid?

The canonical SMILES for (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4,4-difluorobut-2-en-1-one;tert-butyl (3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate;(E)-4,4-difluorobut-2-enoic acid is Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)/C=C/C(F)F)C[C@@H]4C)c3cc2Cl)c1C(F)(F)F.Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c3cc2Cl)c1C(F)(F)F.O=C(O)/C=C/C(F)F.

What is the InChIKey of (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4,4-difluorobut-2-en-1-one;tert-butyl (3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate;(E)-4,4-difluorobut-2-enoic acid?

The InChIKey is JKDZVWFHIBAUIV-DSNQWQRPSA-N. The full InChI is InChI=1S/C31H39ClF3N7O3.C30H33ClF5N7O2.C4H4F2O2/c1-17-12-24(36)38-26(25(17)31(33,34)35)20-14-23-21(13-22(20)32)27(39-28(37-23)44-16-19-8-7-9-40(19)6)42-11-10-41(15-18(42)2)29(43)45-30(3,4)5;1-16-11-24(37)39-27(26(16)30(34,35)36)19-13-22-20(12-21(19)31)28(40-29(38-22)45-15-18-5-4-8-41(18)3)43-10-9-42(14-17(43)2)25(44)7-6-23(32)33;5-3(6)1-2-4(7)8/h12-14,18-19H,7-11,15-16H2,1-6H3,(H2,36,38);6-7,11-13,17-18,23H,4-5,8-10,14-15H2,1-3H3,(H2,37,39);1-3H,(H,7,8)/b;7-6+;2-1+/t18-,19-;17-,18-;/m00./s1.

What are the key properties of (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4,4-difluorobut-2-en-1-one;tert-butyl (3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate;(E)-4,4-difluorobut-2-enoic acid?

(E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4,4-difluorobut-2-en-1-one;tert-butyl (3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate;(E)-4,4-difluorobut-2-enoic acid has a molecular weight of 1426.30 g/mol, XLogP of 12.65, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4,4-difluorobut-2-en-1-one;tert-butyl (3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate;(E)-4,4-difluorobut-2-enoic acid is sourced from PubChem (CID 158940364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).