(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-hydroxybut-2-enamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

C59H52Cl2N14O5S — CID 145207950

About (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-hydroxybut-2-enamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-hydroxybut-2-enamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (PubChem CID 145207950) has the molecular formula C59H52Cl2N14O5S and a molecular weight of 1140.13 g/mol. Its IUPAC name is (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-hydroxybut-2-enamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-hydroxybut-2-enamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
• PubChem CID: 145207950
• Molecular Formula: C59H52Cl2N14O5S
• Molecular Weight: 1140.13 g/mol
• Exact Mass: 1138.33
• IUPAC Name: (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-hydroxybut-2-enamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
• SMILES: CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4ccc5ccn(C)c5n4)n3)c2)cc1.O=C(/C=C/CO)Nc1ccc(S(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1
• InChI: InChI=1S/C31H29ClN8O2.C28H23ClN6O3S/c1-39(2)16-5-8-27(41)34-22-12-9-21(10-13-22)30(42)35-23-6-4-7-24(18-23)36-31-33-19-25(32)28(38-31)26-14-11-20-15-17-40(3)29(20)37-26;29-24-17-31-28(34-27(24)23-16-30-25-8-2-1-7-22(23)25)33-19-5-3-6-20(15-19)35-39(38)21-12-10-18(11-13-21)32-26(37)9-4-14-36/h4-15,17-19H,16H2,1-3H3,(H,34,41)(H,35,42)(H,33,36,38);1-13,15-17,30,35-36H,14H2,(H,32,37)(H,31,33,34)/b8-5+;9-4+
• InChIKey: SKXLHUUOKRUBGZ-VGZZJSIRSA-N
• XLogP: 11.38
• TPSA: 249.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1140.13
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-hydroxybut-2-enamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The IUPAC name of (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-hydroxybut-2-enamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (CID 145207950) is (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-hydroxybut-2-enamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

What is the SMILES notation for (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-hydroxybut-2-enamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The canonical SMILES for (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-hydroxybut-2-enamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4ccc5ccn(C)c5n4)n3)c2)cc1.O=C(/C=C/CO)Nc1ccc(S(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.

What is the InChIKey of (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-hydroxybut-2-enamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The InChIKey is SKXLHUUOKRUBGZ-VGZZJSIRSA-N. The full InChI is InChI=1S/C31H29ClN8O2.C28H23ClN6O3S/c1-39(2)16-5-8-27(41)34-22-12-9-21(10-13-22)30(42)35-23-6-4-7-24(18-23)36-31-33-19-25(32)28(38-31)26-14-11-20-15-17-40(3)29(20)37-26;29-24-17-31-28(34-27(24)23-16-30-25-8-2-1-7-22(23)25)33-19-5-3-6-20(15-19)35-39(38)21-12-10-18(11-13-21)32-26(37)9-4-14-36/h4-15,17-19H,16H2,1-3H3,(H,34,41)(H,35,42)(H,33,36,38);1-13,15-17,30,35-36H,14H2,(H,32,37)(H,31,33,34)/b8-5+;9-4+.

What are the key properties of (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-hydroxybut-2-enamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-hydroxybut-2-enamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide has a molecular weight of 1140.13 g/mol, XLogP of 11.38, 18 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-hydroxybut-2-enamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is sourced from PubChem (CID 145207950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).