1-[(2S,5R)-5-[[2-[[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

C20H24ClF3N8O — CID 162619364

IUPAC1-[(2S,5R)-5-[[2-[[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](Nc2nc(NC(=CN)/C=N/CC(F)(F)F)nc3[nH]cc(Cl)c23)CC[C@@H]1C
InChIInChI=1S/C20H24ClF3N8O/c1-3-15(33)32-9-12(5-4-11(32)2)28-18-16-14(21)8-27-17(16)30-19(31-18)29-13(6-25)7-26-10-20(22,23)24/h3,6-8,11-12H,1,4-5,9-10,25H2,2H3,(H3,27,28,29,30,31)/b13-6?,26-7+/t11-,12+/m0/s1
InChIKeySONAUMZYJMMJEU-KPOCTVIOSA-N
MW484.91 g/mol
LogP3.43
Rot. Bonds7

About 1-[(2S,5R)-5-[[2-[[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

1-[(2S,5R)-5-[[2-[[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 162619364) has the molecular formula C20H24ClF3N8O and a molecular weight of 484.91 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[[2-[[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,5R)-5-[[2-[[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
PubChem CID162619364
Molecular FormulaC20H24ClF3N8O
Molecular Weight484.91 g/mol
Exact Mass484.17
IUPAC Name1-[(2S,5R)-5-[[2-[[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](Nc2nc(NC(=CN)/C=N/CC(F)(F)F)nc3[nH]cc(Cl)c23)CC[C@@H]1C
InChIInChI=1S/C20H24ClF3N8O/c1-3-15(33)32-9-12(5-4-11(32)2)28-18-16-14(21)8-27-17(16)30-19(31-18)29-13(6-25)7-26-10-20(22,23)24/h3,6-8,11-12H,1,4-5,9-10,25H2,2H3,(H3,27,28,29,30,31)/b13-6?,26-7+/t11-,12+/m0/s1
InChIKeySONAUMZYJMMJEU-KPOCTVIOSA-N
XLogP3.43
TPSA124.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.91
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2S,5R)-5-[[2-[[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-[[2-[[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,5R)-5-[[2-[[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 162619364) is 1-[(2S,5R)-5-[[2-[[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,5R)-5-[[2-[[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,5R)-5-[[2-[[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](Nc2nc(NC(=CN)/C=N/CC(F)(F)F)nc3[nH]cc(Cl)c23)CC[C@@H]1C.
What is the InChIKey of 1-[(2S,5R)-5-[[2-[[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is SONAUMZYJMMJEU-KPOCTVIOSA-N. The full InChI is InChI=1S/C20H24ClF3N8O/c1-3-15(33)32-9-12(5-4-11(32)2)28-18-16-14(21)8-27-17(16)30-19(31-18)29-13(6-25)7-26-10-20(22,23)24/h3,6-8,11-12H,1,4-5,9-10,25H2,2H3,(H3,27,28,29,30,31)/b13-6?,26-7+/t11-,12+/m0/s1.
What are the key properties of 1-[(2S,5R)-5-[[2-[[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
1-[(2S,5R)-5-[[2-[[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 484.91 g/mol, XLogP of 3.43, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-5-[[2-[[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162619364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).