(E)-4-(4-acetylpiperazin-1-yl)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide

C31H32ClN7O3 — CID 121371233

About (E)-4-(4-acetylpiperazin-1-yl)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide

(E)-4-(4-acetylpiperazin-1-yl)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide (PubChem CID 121371233) has the molecular formula C31H32ClN7O3 and a molecular weight of 586.10 g/mol. Its IUPAC name is (E)-4-(4-acetylpiperazin-1-yl)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(4-acetylpiperazin-1-yl)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
• PubChem CID: 121371233
• Molecular Formula: C31H32ClN7O3
• Molecular Weight: 586.10 g/mol
• Exact Mass: 585.23
• IUPAC Name: (E)-4-(4-acetylpiperazin-1-yl)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
• SMILES: COc1ccc(NC(=O)/C=C/CN2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(Nc2ccc3ccccc3c2)n1
• InChI: InChI=1S/C31H32ClN7O3/c1-21(40)39-16-14-38(15-17-39)13-5-8-29(41)34-25-11-12-28(42-2)27(19-25)36-31-33-20-26(32)30(37-31)35-24-10-9-22-6-3-4-7-23(22)18-24/h3-12,18-20H,13-17H2,1-2H3,(H,34,41)(H2,33,35,36,37)/b8-5+
• InChIKey: JGGWFQGOKNBLAU-VMPITWQZSA-N
• XLogP: 5.44
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.10
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-acetylpiperazin-1-yl)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide?

The IUPAC name of (E)-4-(4-acetylpiperazin-1-yl)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide (CID 121371233) is (E)-4-(4-acetylpiperazin-1-yl)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide.

What is the SMILES notation for (E)-4-(4-acetylpiperazin-1-yl)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide?

The canonical SMILES for (E)-4-(4-acetylpiperazin-1-yl)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide is COc1ccc(NC(=O)/C=C/CN2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(Nc2ccc3ccccc3c2)n1.

What is the InChIKey of (E)-4-(4-acetylpiperazin-1-yl)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide?

The InChIKey is JGGWFQGOKNBLAU-VMPITWQZSA-N. The full InChI is InChI=1S/C31H32ClN7O3/c1-21(40)39-16-14-38(15-17-39)13-5-8-29(41)34-25-11-12-28(42-2)27(19-25)36-31-33-20-26(32)30(37-31)35-24-10-9-22-6-3-4-7-23(22)18-24/h3-12,18-20H,13-17H2,1-2H3,(H,34,41)(H2,33,35,36,37)/b8-5+.

What are the key properties of (E)-4-(4-acetylpiperazin-1-yl)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide?

(E)-4-(4-acetylpiperazin-1-yl)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide has a molecular weight of 586.10 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(4-acetylpiperazin-1-yl)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide is sourced from PubChem (CID 121371233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).