[4-[[5-[4-(1,3-dioxolan-2-yl)-2-pyridinyl]-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate

C24H29F4N5O4 — CID 170437508

About [4-[[5-[4-(1,3-dioxolan-2-yl)-2-pyridinyl]-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate

[4-[[5-[4-(1,3-dioxolan-2-yl)-2-pyridinyl]-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 170437508) has the molecular formula C24H29F4N5O4 and a molecular weight of 527.52 g/mol. Its IUPAC name is [4-[[5-[4-(1,3-dioxolan-2-yl)-2-pyridinyl]-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[[5-[4-(1,3-dioxolan-2-yl)-2-pyridinyl]-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate
• PubChem CID: 170437508
• Molecular Formula: C24H29F4N5O4
• Molecular Weight: 527.52 g/mol
• Exact Mass: 527.22
• IUPAC Name: [4-[[5-[4-(1,3-dioxolan-2-yl)-2-pyridinyl]-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate
• SMILES: CC[C@H](F)CNc1ncc(-c2cc(C3OCCO3)ccn2)c(NC2CCC(OC(=O)C(F)(F)F)CC2)n1
• InChI: InChI=1S/C24H29F4N5O4/c1-2-15(25)12-30-23-31-13-18(19-11-14(7-8-29-19)21-35-9-10-36-21)20(33-23)32-16-3-5-17(6-4-16)37-22(34)24(26,27)28/h7-8,11,13,15-17,21H,2-6,9-10,12H2,1H3,(H2,30,31,32,33)/t15-,16?,17?/m0/s1
• InChIKey: TVKJAMQRRRUAGX-GTPINHCMSA-N
• XLogP: 4.57
• TPSA: 107.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.52
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[4-(1,3-dioxolan-2-yl)-2-pyridinyl]-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-[[5-[4-(1,3-dioxolan-2-yl)-2-pyridinyl]-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate (CID 170437508) is [4-[[5-[4-(1,3-dioxolan-2-yl)-2-pyridinyl]-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[[5-[4-(1,3-dioxolan-2-yl)-2-pyridinyl]-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-[[5-[4-(1,3-dioxolan-2-yl)-2-pyridinyl]-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate is CC[C@H](F)CNc1ncc(-c2cc(C3OCCO3)ccn2)c(NC2CCC(OC(=O)C(F)(F)F)CC2)n1.

What is the InChIKey of [4-[[5-[4-(1,3-dioxolan-2-yl)-2-pyridinyl]-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

The InChIKey is TVKJAMQRRRUAGX-GTPINHCMSA-N. The full InChI is InChI=1S/C24H29F4N5O4/c1-2-15(25)12-30-23-31-13-18(19-11-14(7-8-29-19)21-35-9-10-36-21)20(33-23)32-16-3-5-17(6-4-16)37-22(34)24(26,27)28/h7-8,11,13,15-17,21H,2-6,9-10,12H2,1H3,(H2,30,31,32,33)/t15-,16?,17?/m0/s1.

What are the key properties of [4-[[5-[4-(1,3-dioxolan-2-yl)-2-pyridinyl]-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

[4-[[5-[4-(1,3-dioxolan-2-yl)-2-pyridinyl]-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 527.52 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-[4-(1,3-dioxolan-2-yl)-2-pyridinyl]-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 170437508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).