2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide

C19H22ClN7O2 — CID 71240980

IUPAC2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1cc(Nc2ncc(Cl)c(NC(CO)c3ccccc3)n2)cn1
InChIInChI=1S/C19H22ClN7O2/c1-26(2)17(29)11-27-10-14(8-22-27)23-19-21-9-15(20)18(25-19)24-16(12-28)13-6-4-3-5-7-13/h3-10,16,28H,11-12H2,1-2H3,(H2,21,23,24,25)
InChIKeyIHOSXXLJIKORCO-UHFFFAOYSA-N
MW415.89 g/mol
LogP2.30
Rot. Bonds8

About 2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide

2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 71240980) has the molecular formula C19H22ClN7O2 and a molecular weight of 415.89 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide
PubChem CID71240980
Molecular FormulaC19H22ClN7O2
Molecular Weight415.89 g/mol
Exact Mass415.15
IUPAC Name2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1cc(Nc2ncc(Cl)c(NC(CO)c3ccccc3)n2)cn1
InChIInChI=1S/C19H22ClN7O2/c1-26(2)17(29)11-27-10-14(8-22-27)23-19-21-9-15(20)18(25-19)24-16(12-28)13-6-4-3-5-7-13/h3-10,16,28H,11-12H2,1-2H3,(H2,21,23,24,25)
InChIKeyIHOSXXLJIKORCO-UHFFFAOYSA-N
XLogP2.30
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

(2S)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol
CID 71239843
2-[4-[[5-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide
CID 71241068
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
2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-pyridin-3-ylethanol
CID 78044737
2-[4-[[5-chloro-4-[[2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 78045693
3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide
CID 90023236
(2S)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-methyl-2-phenylacetamide
CID 71240083
2-[4-[[5-chloro-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide
CID 164533797
(1R,2R,3S,4S)-3-[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68781032
(2R)-2-[(5-chloro-2-methylpyrimidin-4-yl)amino]-2-phenylethanol
CID 135104502
2-chloro-4-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
CID 167517679
N,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
CID 90023059

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide (CID 71240980) is 2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cn1cc(Nc2ncc(Cl)c(NC(CO)c3ccccc3)n2)cn1.
What is the InChIKey of 2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is IHOSXXLJIKORCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN7O2/c1-26(2)17(29)11-27-10-14(8-22-27)23-19-21-9-15(20)18(25-19)24-16(12-28)13-6-4-3-5-7-13/h3-10,16,28H,11-12H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide?
2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 415.89 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 71240980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).