(E)-4-(dimethylamino)-N-[2-methyl-4-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]phenyl]but-2-enamide

C31H35N7O3 — CID 154988974

About (E)-4-(dimethylamino)-N-[2-methyl-4-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]phenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[2-methyl-4-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]phenyl]but-2-enamide (PubChem CID 154988974) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[2-methyl-4-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[2-methyl-4-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]phenyl]but-2-enamide
• PubChem CID: 154988974
• Molecular Formula: C31H35N7O3
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.28
• IUPAC Name: (E)-4-(dimethylamino)-N-[2-methyl-4-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]phenyl]but-2-enamide
• SMILES: Cc1cc(CC(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)ccc1NC(=O)/C=C/CN(C)C
• InChI: InChI=1S/C31H35N7O3/c1-21-17-22(6-11-26(21)35-28(39)5-4-12-37(2)3)18-29(40)34-24-9-7-23(8-10-24)27-19-25-30(36-27)32-20-33-31(25)38-13-15-41-16-14-38/h4-11,17,19-20H,12-16,18H2,1-3H3,(H,34,40)(H,35,39)(H,32,33,36)/b5-4+
• InChIKey: FEPFGFYUPBIBLW-SNAWJCMRSA-N
• XLogP: 4.01
• TPSA: 115.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[2-methyl-4-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]phenyl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[2-methyl-4-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]phenyl]but-2-enamide (CID 154988974) is (E)-4-(dimethylamino)-N-[2-methyl-4-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]phenyl]but-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[2-methyl-4-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]phenyl]but-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[2-methyl-4-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]phenyl]but-2-enamide is Cc1cc(CC(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)ccc1NC(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-4-(dimethylamino)-N-[2-methyl-4-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]phenyl]but-2-enamide?

The InChIKey is FEPFGFYUPBIBLW-SNAWJCMRSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-21-17-22(6-11-26(21)35-28(39)5-4-12-37(2)3)18-29(40)34-24-9-7-23(8-10-24)27-19-25-30(36-27)32-20-33-31(25)38-13-15-41-16-14-38/h4-11,17,19-20H,12-16,18H2,1-3H3,(H,34,40)(H,35,39)(H,32,33,36)/b5-4+.

What are the key properties of (E)-4-(dimethylamino)-N-[2-methyl-4-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]phenyl]but-2-enamide?

(E)-4-(dimethylamino)-N-[2-methyl-4-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]phenyl]but-2-enamide has a molecular weight of 553.67 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[2-methyl-4-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]phenyl]but-2-enamide is sourced from PubChem (CID 154988974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).