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

C25H32F4N6O5S — CID 170437455

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

[4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 170437455) has the molecular formula C25H32F4N6O5S and a molecular weight of 604.63 g/mol. Its IUPAC name is [4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate
• PubChem CID: 170437455
• Molecular Formula: C25H32F4N6O5S
• Molecular Weight: 604.63 g/mol
• Exact Mass: 604.21
• IUPAC Name: [4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate
• SMILES: CC[C@H](F)CNc1ncc(-c2ccc(S(=O)(=O)N3CCOCC3)cn2)c(NC2CCC(OC(=O)C(F)(F)F)CC2)n1
• InChI: InChI=1S/C25H32F4N6O5S/c1-2-16(26)13-31-24-32-15-20(21-8-7-19(14-30-21)41(37,38)35-9-11-39-12-10-35)22(34-24)33-17-3-5-18(6-4-17)40-23(36)25(27,28)29/h7-8,14-18H,2-6,9-13H2,1H3,(H2,31,32,33,34)/t16-,17?,18?/m0/s1
• InChIKey: ICZKAJVWBBZADI-AOCRQIFASA-N
• XLogP: 3.55
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.63
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate (CID 170437455) is [4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate is CC[C@H](F)CNc1ncc(-c2ccc(S(=O)(=O)N3CCOCC3)cn2)c(NC2CCC(OC(=O)C(F)(F)F)CC2)n1.

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

The InChIKey is ICZKAJVWBBZADI-AOCRQIFASA-N. The full InChI is InChI=1S/C25H32F4N6O5S/c1-2-16(26)13-31-24-32-15-20(21-8-7-19(14-30-21)41(37,38)35-9-11-39-12-10-35)22(34-24)33-17-3-5-18(6-4-17)40-23(36)25(27,28)29/h7-8,14-18H,2-6,9-13H2,1H3,(H2,31,32,33,34)/t16-,17?,18?/m0/s1.

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

[4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 604.63 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[(2S)-2-fluorobutyl]amino]-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 170437455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).