(E)-4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide

C41H57N9O3 — CID 165376619

About (E)-4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide

(E)-4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide (PubChem CID 165376619) has the molecular formula C41H57N9O3 and a molecular weight of 723.97 g/mol. Its IUPAC name is (E)-4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide
• PubChem CID: 165376619
• Molecular Formula: C41H57N9O3
• Molecular Weight: 723.97 g/mol
• Exact Mass: 723.46
• IUPAC Name: (E)-4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide
• SMILES: COc1cc(OCCN(C)C)c(NC(=O)/C=C/CN2CCC(N3CCN(C(C)(C)C)CC3)CC2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
• InChI: InChI=1S/C41H57N9O3/c1-41(2,3)50-23-21-49(22-24-50)30-15-19-48(20-16-30)18-10-13-39(51)43-35-27-34(37(52-7)28-38(35)53-26-25-46(4)5)45-40-42-17-14-33(44-40)32-29-47(6)36-12-9-8-11-31(32)36/h8-14,17,27-30H,15-16,18-26H2,1-7H3,(H,43,51)(H,42,44,45)/b13-10+
• InChIKey: NDLKFMSZKGPGMZ-JLHYYAGUSA-N
• XLogP: 5.70
• TPSA: 103.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.97
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide?

The IUPAC name of (E)-4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide (CID 165376619) is (E)-4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide.

What is the SMILES notation for (E)-4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide?

The canonical SMILES for (E)-4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide is COc1cc(OCCN(C)C)c(NC(=O)/C=C/CN2CCC(N3CCN(C(C)(C)C)CC3)CC2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.

What is the InChIKey of (E)-4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide?

The InChIKey is NDLKFMSZKGPGMZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C41H57N9O3/c1-41(2,3)50-23-21-49(22-24-50)30-15-19-48(20-16-30)18-10-13-39(51)43-35-27-34(37(52-7)28-38(35)53-26-25-46(4)5)45-40-42-17-14-33(44-40)32-29-47(6)36-12-9-8-11-31(32)36/h8-14,17,27-30H,15-16,18-26H2,1-7H3,(H,43,51)(H,42,44,45)/b13-10+.

What are the key properties of (E)-4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide?

(E)-4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide has a molecular weight of 723.97 g/mol, XLogP of 5.70, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide is sourced from PubChem (CID 165376619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).