methyl 2-[4-[[[1-[[(2,4-dimethylpyrimidin-5-yl)-hydroxymethyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate

C25H32FN5O4 — CID 90816009

About methyl 2-[4-[[[1-[[(2,4-dimethylpyrimidin-5-yl)-hydroxymethyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate

methyl 2-[4-[[[1-[[(2,4-dimethylpyrimidin-5-yl)-hydroxymethyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate (PubChem CID 90816009) has the molecular formula C25H32FN5O4 and a molecular weight of 485.56 g/mol. Its IUPAC name is methyl 2-[4-[[[1-[[(2,4-dimethylpyrimidin-5-yl)-hydroxymethyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 2-[4-[[[1-[[(2,4-dimethylpyrimidin-5-yl)-hydroxymethyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate
• PubChem CID: 90816009
• Molecular Formula: C25H32FN5O4
• Molecular Weight: 485.56 g/mol
• Exact Mass: 485.24
• IUPAC Name: methyl 2-[4-[[[1-[[(2,4-dimethylpyrimidin-5-yl)-hydroxymethyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate
• SMILES: COC(=O)c1c(F)cccc1N1CCC(CNC(=O)C2(NC(O)c3cnc(C)nc3C)CC2)CC1
• InChI: InChI=1S/C25H32FN5O4/c1-15-18(14-27-16(2)29-15)22(32)30-25(9-10-25)24(34)28-13-17-7-11-31(12-8-17)20-6-4-5-19(26)21(20)23(33)35-3/h4-6,14,17,22,30,32H,7-13H2,1-3H3,(H,28,34)
• InChIKey: UUWZUXUTKWJWJO-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.56
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[1-[[(2,4-dimethylpyrimidin-5-yl)-hydroxymethyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate?

The IUPAC name of methyl 2-[4-[[[1-[[(2,4-dimethylpyrimidin-5-yl)-hydroxymethyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate (CID 90816009) is methyl 2-[4-[[[1-[[(2,4-dimethylpyrimidin-5-yl)-hydroxymethyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate.

What is the SMILES notation for methyl 2-[4-[[[1-[[(2,4-dimethylpyrimidin-5-yl)-hydroxymethyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate?

The canonical SMILES for methyl 2-[4-[[[1-[[(2,4-dimethylpyrimidin-5-yl)-hydroxymethyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate is COC(=O)c1c(F)cccc1N1CCC(CNC(=O)C2(NC(O)c3cnc(C)nc3C)CC2)CC1.

What is the InChIKey of methyl 2-[4-[[[1-[[(2,4-dimethylpyrimidin-5-yl)-hydroxymethyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate?

The InChIKey is UUWZUXUTKWJWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O4/c1-15-18(14-27-16(2)29-15)22(32)30-25(9-10-25)24(34)28-13-17-7-11-31(12-8-17)20-6-4-5-19(26)21(20)23(33)35-3/h4-6,14,17,22,30,32H,7-13H2,1-3H3,(H,28,34).

What are the key properties of methyl 2-[4-[[[1-[[(2,4-dimethylpyrimidin-5-yl)-hydroxymethyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate?

methyl 2-[4-[[[1-[[(2,4-dimethylpyrimidin-5-yl)-hydroxymethyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate has a molecular weight of 485.56 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[[1-[[(2,4-dimethylpyrimidin-5-yl)-hydroxymethyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate is sourced from PubChem (CID 90816009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).