N-[6-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-2-yl]amino]-2-pyridinyl]prop-2-enamide

C25H27ClN8O3 — CID 141482944

About N-[6-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-2-yl]amino]-2-pyridinyl]prop-2-enamide

N-[6-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-2-yl]amino]-2-pyridinyl]prop-2-enamide (PubChem CID 141482944) has the molecular formula C25H27ClN8O3 and a molecular weight of 523.00 g/mol. Its IUPAC name is N-[6-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-2-yl]amino]-2-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[6-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-2-yl]amino]-2-pyridinyl]prop-2-enamide
• PubChem CID: 141482944
• Molecular Formula: C25H27ClN8O3
• Molecular Weight: 523.00 g/mol
• Exact Mass: 522.19
• IUPAC Name: N-[6-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-2-yl]amino]-2-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2ncc(Cl)c(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)n2)n1
• InChI: InChI=1S/C25H27ClN8O3/c1-4-23(36)30-21-6-5-7-22(29-21)31-25-27-15-18(26)24(32-25)28-19-9-8-17(14-20(19)37-3)34-12-10-33(11-13-34)16(2)35/h4-9,14-15H,1,10-13H2,2-3H3,(H3,27,28,29,30,31,32,36)
• InChIKey: LXHWBCZRAFGFLX-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 124.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.00
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-2-yl]amino]-2-pyridinyl]prop-2-enamide?

The IUPAC name of N-[6-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-2-yl]amino]-2-pyridinyl]prop-2-enamide (CID 141482944) is N-[6-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-2-yl]amino]-2-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[6-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-2-yl]amino]-2-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[6-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-2-yl]amino]-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2ncc(Cl)c(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)n2)n1.

What is the InChIKey of N-[6-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-2-yl]amino]-2-pyridinyl]prop-2-enamide?

The InChIKey is LXHWBCZRAFGFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O3/c1-4-23(36)30-21-6-5-7-22(29-21)31-25-27-15-18(26)24(32-25)28-19-9-8-17(14-20(19)37-3)34-12-10-33(11-13-34)16(2)35/h4-9,14-15H,1,10-13H2,2-3H3,(H3,27,28,29,30,31,32,36).

What are the key properties of N-[6-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-2-yl]amino]-2-pyridinyl]prop-2-enamide?

N-[6-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-2-yl]amino]-2-pyridinyl]prop-2-enamide has a molecular weight of 523.00 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-2-yl]amino]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 141482944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).