2-[4-[[5-chloro-4-[[(1S)-2-hydroxy-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide

C22H24ClN9O2 — CID 71240973

IUPAC2-[4-[[5-chloro-4-[[(1S)-2-hydroxy-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(Nc2ncc(Cl)c(N[C@H](CO)c3cccc(-c4cnn(C)c4)c3)n2)cn1
InChIInChI=1S/C22H24ClN9O2/c1-24-20(34)12-32-11-17(8-27-32)28-22-25-9-18(23)21(30-22)29-19(13-33)15-5-3-4-14(6-15)16-7-26-31(2)10-16/h3-11,19,33H,12-13H2,1-2H3,(H,24,34)(H2,25,28,29,30)/t19-/m1/s1
InChIKeyIFVAFQMKHVIVBH-LJQANCHMSA-N
MW481.95 g/mol
LogP2.36
Rot. Bonds9

About 2-[4-[[5-chloro-4-[[(1S)-2-hydroxy-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide

2-[4-[[5-chloro-4-[[(1S)-2-hydroxy-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide (PubChem CID 71240973) has the molecular formula C22H24ClN9O2 and a molecular weight of 481.95 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-[[(1S)-2-hydroxy-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-[[(1S)-2-hydroxy-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide
PubChem CID71240973
Molecular FormulaC22H24ClN9O2
Molecular Weight481.95 g/mol
Exact Mass481.17
IUPAC Name2-[4-[[5-chloro-4-[[(1S)-2-hydroxy-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(Nc2ncc(Cl)c(N[C@H](CO)c3cccc(-c4cnn(C)c4)c3)n2)cn1
InChIInChI=1S/C22H24ClN9O2/c1-24-20(34)12-32-11-17(8-27-32)28-22-25-9-18(23)21(30-22)29-19(13-33)15-5-3-4-14(6-15)16-7-26-31(2)10-16/h3-11,19,33H,12-13H2,1-2H3,(H,24,34)(H2,25,28,29,30)/t19-/m1/s1
InChIKeyIFVAFQMKHVIVBH-LJQANCHMSA-N
XLogP2.36
TPSA134.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.95
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[5-chloro-4-[[(1S)-2-hydroxy-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide 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 2-[4-[[5-chloro-4-[[(1S)-2-hydroxy-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[[5-chloro-4-[[(1S)-2-hydroxy-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide (CID 71240973) is 2-[4-[[5-chloro-4-[[(1S)-2-hydroxy-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[5-chloro-4-[[(1S)-2-hydroxy-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[[5-chloro-4-[[(1S)-2-hydroxy-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide is CNC(=O)Cn1cc(Nc2ncc(Cl)c(N[C@H](CO)c3cccc(-c4cnn(C)c4)c3)n2)cn1.
What is the InChIKey of 2-[4-[[5-chloro-4-[[(1S)-2-hydroxy-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide?
The InChIKey is IFVAFQMKHVIVBH-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24ClN9O2/c1-24-20(34)12-32-11-17(8-27-32)28-22-25-9-18(23)21(30-22)29-19(13-33)15-5-3-4-14(6-15)16-7-26-31(2)10-16/h3-11,19,33H,12-13H2,1-2H3,(H,24,34)(H2,25,28,29,30)/t19-/m1/s1.
What are the key properties of 2-[4-[[5-chloro-4-[[(1S)-2-hydroxy-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide?
2-[4-[[5-chloro-4-[[(1S)-2-hydroxy-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide has a molecular weight of 481.95 g/mol, XLogP of 2.36, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-[[(1S)-2-hydroxy-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 71240973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).