N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]benzamide

C22H22ClFN4O3 — CID 10433615

IUPACN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]benzamide
SMILESC[C@@H](CO)Nc1ncc(F)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)cc2)n1
InChIInChI=1S/C22H22ClFN4O3/c1-13(11-29)26-22-25-10-18(24)20(28-22)14-5-7-15(8-6-14)21(31)27-19(12-30)16-3-2-4-17(23)9-16/h2-10,13,19,29-30H,11-12H2,1H3,(H,27,31)(H,25,26,28)/t13-,19+/m0/s1
InChIKeyGMRHEPMBFZBFOD-ORAYPTAESA-N
MW444.89 g/mol
LogP3.19
Rot. Bonds8

About N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]benzamide

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]benzamide (PubChem CID 10433615) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]benzamide
PubChem CID10433615
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]benzamide
SMILESC[C@@H](CO)Nc1ncc(F)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)cc2)n1
InChIInChI=1S/C22H22ClFN4O3/c1-13(11-29)26-22-25-10-18(24)20(28-22)14-5-7-15(8-6-14)21(31)27-19(12-30)16-3-2-4-17(23)9-16/h2-10,13,19,29-30H,11-12H2,1H3,(H,27,31)(H,25,26,28)/t13-,19+/m0/s1
InChIKeyGMRHEPMBFZBFOD-ORAYPTAESA-N
XLogP3.19
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1s)-1-(4-Chloro-3-Fluorophenyl)-2-Hydroxyethyl]-4-[2-(Tetrahydro-2h-Pyran-4-Ylamino)pyrimidin-4-Yl]pyridin-2(1h)-One
CID 71727133
Pyrimidylpyrrole, 11b
CID 44481495
4-(2-((2-Chloro-4-fluorophenyl)amino)-5-methyl-4-pyrimidinyl)-N-((1S)-1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide
CID 11634725
(S)-1-(1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((2-methylpyridin-4-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one
CID 71727368
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxetan-3-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727944
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160623
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160675
1-[1-(3,5-Dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160782
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160979
1-[1-(3-Chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160984
1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 84973100
1-[1-(3-Chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89794864

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]benzamide (CID 10433615) is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]benzamide is C[C@@H](CO)Nc1ncc(F)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)cc2)n1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]benzamide?
The InChIKey is GMRHEPMBFZBFOD-ORAYPTAESA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c1-13(11-29)26-22-25-10-18(24)20(28-22)14-5-7-15(8-6-14)21(31)27-19(12-30)16-3-2-4-17(23)9-16/h2-10,13,19,29-30H,11-12H2,1H3,(H,27,31)(H,25,26,28)/t13-,19+/m0/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]benzamide?
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]benzamide has a molecular weight of 444.89 g/mol, XLogP of 3.19, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 10433615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).