1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone

C25H28ClFN8O2 — CID 18967377

About 1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone (PubChem CID 18967377) has the molecular formula C25H28ClFN8O2 and a molecular weight of 527.00 g/mol. Its IUPAC name is 1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone
• PubChem CID: 18967377
• Molecular Formula: C25H28ClFN8O2
• Molecular Weight: 527.00 g/mol
• Exact Mass: 526.20
• IUPAC Name: 1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(C(=O)C2CCC(Nc3ncc4ncnc(Nc5ccc(F)c(Cl)c5)c4n3)CC2)CC1
• InChI: InChI=1S/C25H28ClFN8O2/c1-15(36)34-8-10-35(11-9-34)24(37)16-2-4-17(5-3-16)32-25-28-13-21-22(33-25)23(30-14-29-21)31-18-6-7-20(27)19(26)12-18/h6-7,12-14,16-17H,2-5,8-11H2,1H3,(H,28,32,33)(H,29,30,31)
• InChIKey: FDLHRYRFNHRIKA-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 116.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.00
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone (CID 18967377) is 1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)C2CCC(Nc3ncc4ncnc(Nc5ccc(F)c(Cl)c5)c4n3)CC2)CC1.

What is the InChIKey of 1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone?

The InChIKey is FDLHRYRFNHRIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN8O2/c1-15(36)34-8-10-35(11-9-34)24(37)16-2-4-17(5-3-16)32-25-28-13-21-22(33-25)23(30-14-29-21)31-18-6-7-20(27)19(26)12-18/h6-7,12-14,16-17H,2-5,8-11H2,1H3,(H,28,32,33)(H,29,30,31).

What are the key properties of 1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone?

1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone has a molecular weight of 527.00 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 18967377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).