1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone;formic acid

C21H25ClN6O3 — CID 161183522

About 1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone;formic acid

1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone;formic acid (PubChem CID 161183522) has the molecular formula C21H25ClN6O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone;formic acid.

Molecular Properties

• Compound Name: 1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone;formic acid
• PubChem CID: 161183522
• Molecular Formula: C21H25ClN6O3
• Molecular Weight: 444.92 g/mol
• Exact Mass: 444.17
• IUPAC Name: 1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone;formic acid
• SMILES: CNCC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1.O=CO
• InChI: InChI=1S/C20H23ClN6O.CH2O2/c1-22-12-18(28)27-8-6-13(7-9-27)25-20-24-11-16(21)19(26-20)15-10-23-17-5-3-2-4-14(15)17;2-1-3/h2-5,10-11,13,22-23H,6-9,12H2,1H3,(H,24,25,26);1H,(H,2,3)
• InChIKey: USUCBCUMFGKTFI-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 123.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.92
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone;formic acid?

The IUPAC name of 1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone;formic acid (CID 161183522) is 1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone;formic acid.

What is the SMILES notation for 1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone;formic acid?

The canonical SMILES for 1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone;formic acid is CNCC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1.O=CO.

What is the InChIKey of 1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone;formic acid?

The InChIKey is USUCBCUMFGKTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O.CH2O2/c1-22-12-18(28)27-8-6-13(7-9-27)25-20-24-11-16(21)19(26-20)15-10-23-17-5-3-2-4-14(15)17;2-1-3/h2-5,10-11,13,22-23H,6-9,12H2,1H3,(H,24,25,26);1H,(H,2,3).

What are the key properties of 1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone;formic acid?

1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone;formic acid has a molecular weight of 444.92 g/mol, XLogP of 2.60, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone;formic acid is sourced from PubChem (CID 161183522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).