(E)-1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-chlorobut-2-en-1-one;(E)-4-chlorobut-2-enoic acid;6-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C61H72Cl4F5N13O5 — CID 157242043

About (E)-1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-chlorobut-2-en-1-one;(E)-4-chlorobut-2-enoic acid;6-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

(E)-1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-chlorobut-2-en-1-one;(E)-4-chlorobut-2-enoic acid;6-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 157242043) has the molecular formula C61H72Cl4F5N13O5 and a molecular weight of 1304.13 g/mol. Its IUPAC name is (E)-1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-chlorobut-2-en-1-one;(E)-4-chlorobut-2-enoic acid;6-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: (E)-1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-chlorobut-2-en-1-one;(E)-4-chlorobut-2-enoic acid;6-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 157242043
• Molecular Formula: C61H72Cl4F5N13O5
• Molecular Weight: 1304.13 g/mol
• Exact Mass: 1301.45
• IUPAC Name: (E)-1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-chlorobut-2-en-1-one;(E)-4-chlorobut-2-enoic acid;6-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1cc(N)nc(-c2c(Cl)cc3c(N4CCCC[C@@H]4C)nc(OC[C@@H]4CCCN4C)nc3c2F)c1C(F)(F)F.Cc1cc(N)nc(-c2c(Cl)cc3c(N4CCN(C(=O)/C=C/CCl)C[C@@H]4C)nc(OC[C@@H]4CCCN4C)nc3c2F)c1C.O=C(O)/C=C/CCl
• InChI: InChI=1S/C30H36Cl2FN7O2.C27H31ClF4N6O.C4H5ClO2/c1-17-13-23(34)35-27(19(17)3)25-22(32)14-21-28(26(25)33)36-30(42-16-20-7-6-10-38(20)4)37-29(21)40-12-11-39(15-18(40)2)24(41)8-5-9-31;1-14-11-19(33)34-24(21(14)27(30,31)32)20-18(28)12-17-23(22(20)29)35-26(39-13-16-8-6-9-37(16)3)36-25(17)38-10-5-4-7-15(38)2;5-3-1-2-4(6)7/h5,8,13-14,18,20H,6-7,9-12,15-16H2,1-4H3,(H2,34,35);11-12,15-16H,4-10,13H2,1-3H3,(H2,33,34);1-2H,3H2,(H,6,7)/b8-5+;;2-1+/t18-,20-;15-,16-;/m00./s1
• InChIKey: AVIFMKODTUFOPL-CCLMMTBISA-N
• XLogP: 12.10
• TPSA: 218.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1304.13
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-chlorobut-2-en-1-one;(E)-4-chlorobut-2-enoic acid;6-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of (E)-1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-chlorobut-2-en-1-one;(E)-4-chlorobut-2-enoic acid;6-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 157242043) is (E)-1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-chlorobut-2-en-1-one;(E)-4-chlorobut-2-enoic acid;6-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for (E)-1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-chlorobut-2-en-1-one;(E)-4-chlorobut-2-enoic acid;6-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for (E)-1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-chlorobut-2-en-1-one;(E)-4-chlorobut-2-enoic acid;6-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2c(Cl)cc3c(N4CCCC[C@@H]4C)nc(OC[C@@H]4CCCN4C)nc3c2F)c1C(F)(F)F.Cc1cc(N)nc(-c2c(Cl)cc3c(N4CCN(C(=O)/C=C/CCl)C[C@@H]4C)nc(OC[C@@H]4CCCN4C)nc3c2F)c1C.O=C(O)/C=C/CCl.

What is the InChIKey of (E)-1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-chlorobut-2-en-1-one;(E)-4-chlorobut-2-enoic acid;6-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is AVIFMKODTUFOPL-CCLMMTBISA-N. The full InChI is InChI=1S/C30H36Cl2FN7O2.C27H31ClF4N6O.C4H5ClO2/c1-17-13-23(34)35-27(19(17)3)25-22(32)14-21-28(26(25)33)36-30(42-16-20-7-6-10-38(20)4)37-29(21)40-12-11-39(15-18(40)2)24(41)8-5-9-31;1-14-11-19(33)34-24(21(14)27(30,31)32)20-18(28)12-17-23(22(20)29)35-26(39-13-16-8-6-9-37(16)3)36-25(17)38-10-5-4-7-15(38)2;5-3-1-2-4(6)7/h5,8,13-14,18,20H,6-7,9-12,15-16H2,1-4H3,(H2,34,35);11-12,15-16H,4-10,13H2,1-3H3,(H2,33,34);1-2H,3H2,(H,6,7)/b8-5+;;2-1+/t18-,20-;15-,16-;/m00./s1.

What are the key properties of (E)-1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-chlorobut-2-en-1-one;(E)-4-chlorobut-2-enoic acid;6-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

(E)-1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-chlorobut-2-en-1-one;(E)-4-chlorobut-2-enoic acid;6-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 1304.13 g/mol, XLogP of 12.10, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-chlorobut-2-en-1-one;(E)-4-chlorobut-2-enoic acid;6-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 157242043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).