N-[(1R,2R)-2-[[2-[[(3S)-1-(2-chloroacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide

C21H28ClF3N6O2 — CID 129132549

IUPACN-[(1R,2R)-2-[[2-[[(3S)-1-(2-chloroacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCCC[C@H]1Nc1nc(N[C@H]2CCCN(C(=O)CCl)C2)ncc1C(F)(F)F
InChIInChI=1S/C21H28ClF3N6O2/c1-2-17(32)28-15-7-3-4-8-16(15)29-19-14(21(23,24)25)11-26-20(30-19)27-13-6-5-9-31(12-13)18(33)10-22/h2,11,13,15-16H,1,3-10,12H2,(H,28,32)(H2,26,27,29,30)/t13-,15+,16+/m0/s1
InChIKeyLTLGOAYJJJGPLW-NUEKZKHPSA-N
MW488.94 g/mol
LogP3.16
Rot. Bonds7

About N-[(1R,2R)-2-[[2-[[(3S)-1-(2-chloroacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide

N-[(1R,2R)-2-[[2-[[(3S)-1-(2-chloroacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 129132549) has the molecular formula C21H28ClF3N6O2 and a molecular weight of 488.94 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[2-[[(3S)-1-(2-chloroacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[[2-[[(3S)-1-(2-chloroacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
PubChem CID129132549
Molecular FormulaC21H28ClF3N6O2
Molecular Weight488.94 g/mol
Exact Mass488.19
IUPAC NameN-[(1R,2R)-2-[[2-[[(3S)-1-(2-chloroacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCCC[C@H]1Nc1nc(N[C@H]2CCCN(C(=O)CCl)C2)ncc1C(F)(F)F
InChIInChI=1S/C21H28ClF3N6O2/c1-2-17(32)28-15-7-3-4-8-16(15)29-19-14(21(23,24)25)11-26-20(30-19)27-13-6-5-9-31(12-13)18(33)10-22/h2,11,13,15-16H,1,3-10,12H2,(H,28,32)(H2,26,27,29,30)/t13-,15+,16+/m0/s1
InChIKeyLTLGOAYJJJGPLW-NUEKZKHPSA-N
XLogP3.16
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.94
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[[2-[[(3S)-1-(2-chloroacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide?
The IUPAC name of N-[(1R,2R)-2-[[2-[[(3S)-1-(2-chloroacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide (CID 129132549) is N-[(1R,2R)-2-[[2-[[(3S)-1-(2-chloroacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[(1R,2R)-2-[[2-[[(3S)-1-(2-chloroacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[(1R,2R)-2-[[2-[[(3S)-1-(2-chloroacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)N[C@@H]1CCCC[C@H]1Nc1nc(N[C@H]2CCCN(C(=O)CCl)C2)ncc1C(F)(F)F.
What is the InChIKey of N-[(1R,2R)-2-[[2-[[(3S)-1-(2-chloroacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide?
The InChIKey is LTLGOAYJJJGPLW-NUEKZKHPSA-N. The full InChI is InChI=1S/C21H28ClF3N6O2/c1-2-17(32)28-15-7-3-4-8-16(15)29-19-14(21(23,24)25)11-26-20(30-19)27-13-6-5-9-31(12-13)18(33)10-22/h2,11,13,15-16H,1,3-10,12H2,(H,28,32)(H2,26,27,29,30)/t13-,15+,16+/m0/s1.
What are the key properties of N-[(1R,2R)-2-[[2-[[(3S)-1-(2-chloroacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide?
N-[(1R,2R)-2-[[2-[[(3S)-1-(2-chloroacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 488.94 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[[2-[[(3S)-1-(2-chloroacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 129132549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).