N-[(2R)-2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]but-2-ynamide

C22H29F3N6O3 — CID 129132460

About N-[(2R)-2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]but-2-ynamide

N-[(2R)-2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]but-2-ynamide (PubChem CID 129132460) has the molecular formula C22H29F3N6O3 and a molecular weight of 482.51 g/mol. Its IUPAC name is N-[(2R)-2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]but-2-ynamide.

Molecular Properties

• Compound Name: N-[(2R)-2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]but-2-ynamide
• PubChem CID: 129132460
• Molecular Formula: C22H29F3N6O3
• Molecular Weight: 482.51 g/mol
• Exact Mass: 482.23
• IUPAC Name: N-[(2R)-2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]but-2-ynamide
• SMILES: CC#CC(=O)NC1CCCC[C@H]1Nc1nc(N[C@H]2CCCN(C(=O)CO)C2)ncc1C(F)(F)F
• InChI: InChI=1S/C22H29F3N6O3/c1-2-6-18(33)28-16-8-3-4-9-17(16)29-20-15(22(23,24)25)11-26-21(30-20)27-14-7-5-10-31(12-14)19(34)13-32/h11,14,16-17,32H,3-5,7-10,12-13H2,1H3,(H,28,33)(H2,26,27,29,30)/t14-,16?,17+/m0/s1
• InChIKey: IAIJWQLAFJEMSK-DRXWIORDSA-N
• XLogP: 1.75
• TPSA: 119.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.51
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]but-2-ynamide?

The IUPAC name of N-[(2R)-2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]but-2-ynamide (CID 129132460) is N-[(2R)-2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]but-2-ynamide.

What is the SMILES notation for N-[(2R)-2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]but-2-ynamide?

The canonical SMILES for N-[(2R)-2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]but-2-ynamide is CC#CC(=O)NC1CCCC[C@H]1Nc1nc(N[C@H]2CCCN(C(=O)CO)C2)ncc1C(F)(F)F.

What is the InChIKey of N-[(2R)-2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]but-2-ynamide?

The InChIKey is IAIJWQLAFJEMSK-DRXWIORDSA-N. The full InChI is InChI=1S/C22H29F3N6O3/c1-2-6-18(33)28-16-8-3-4-9-17(16)29-20-15(22(23,24)25)11-26-21(30-20)27-14-7-5-10-31(12-14)19(34)13-32/h11,14,16-17,32H,3-5,7-10,12-13H2,1H3,(H,28,33)(H2,26,27,29,30)/t14-,16?,17+/m0/s1.

What are the key properties of N-[(2R)-2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]but-2-ynamide?

N-[(2R)-2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]but-2-ynamide has a molecular weight of 482.51 g/mol, XLogP of 1.75, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]but-2-ynamide is sourced from PubChem (CID 129132460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).