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

C24H30F5N5O2 — CID 170437637

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

[4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[4-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 170437637) has the molecular formula C24H30F5N5O2 and a molecular weight of 515.53 g/mol. Its IUPAC name is [4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[4-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[4-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate
• PubChem CID: 170437637
• Molecular Formula: C24H30F5N5O2
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.23
• IUPAC Name: [4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[4-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate
• SMILES: CC[C@H](F)CNc1ncc(-c2cc(CCCF)ccn2)c(NC2CCC(OC(=O)C(F)(F)F)CC2)n1
• InChI: InChI=1S/C24H30F5N5O2/c1-2-16(26)13-31-23-32-14-19(20-12-15(4-3-10-25)9-11-30-20)21(34-23)33-17-5-7-18(8-6-17)36-22(35)24(27,28)29/h9,11-12,14,16-18H,2-8,10,13H2,1H3,(H2,31,32,33,34)/t16-,17?,18?/m0/s1
• InChIKey: NUWZCPMHYMJVCK-AOCRQIFASA-N
• XLogP: 5.43
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[4-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate (CID 170437637) is [4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[4-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate.

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

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

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

The InChIKey is NUWZCPMHYMJVCK-AOCRQIFASA-N. The full InChI is InChI=1S/C24H30F5N5O2/c1-2-16(26)13-31-23-32-14-19(20-12-15(4-3-10-25)9-11-30-20)21(34-23)33-17-5-7-18(8-6-17)36-22(35)24(27,28)29/h9,11-12,14,16-18H,2-8,10,13H2,1H3,(H2,31,32,33,34)/t16-,17?,18?/m0/s1.

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

[4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[4-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 515.53 g/mol, XLogP of 5.43, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[(2S)-2-fluorobutyl]amino]-5-[4-(3-fluoropropyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 170437637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).