N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]benzamide

C22H20ClFN4O2 — CID 10477584

IUPACN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]benzamide
SMILESO=C(N[C@H](CO)c1cccc(Cl)c1)c1ccc(-c2nc(NC3CC3)ncc2F)cc1
InChIInChI=1S/C22H20ClFN4O2/c23-16-3-1-2-15(10-16)19(12-29)27-21(30)14-6-4-13(5-7-14)20-18(24)11-25-22(28-20)26-17-8-9-17/h1-7,10-11,17,19,29H,8-9,12H2,(H,27,30)(H,25,26,28)/t19-/m1/s1
InChIKeyICRSNSRTJGEDAT-LJQANCHMSA-N
MW426.88 g/mol
LogP3.97
Rot. Bonds7

About N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]benzamide

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]benzamide (PubChem CID 10477584) has the molecular formula C22H20ClFN4O2 and a molecular weight of 426.88 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]benzamide
PubChem CID10477584
Molecular FormulaC22H20ClFN4O2
Molecular Weight426.88 g/mol
Exact Mass426.13
IUPAC NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]benzamide
SMILESO=C(N[C@H](CO)c1cccc(Cl)c1)c1ccc(-c2nc(NC3CC3)ncc2F)cc1
InChIInChI=1S/C22H20ClFN4O2/c23-16-3-1-2-15(10-16)19(12-29)27-21(30)14-6-4-13(5-7-14)20-18(24)11-25-22(28-20)26-17-8-9-17/h1-7,10-11,17,19,29H,8-9,12H2,(H,27,30)(H,25,26,28)/t19-/m1/s1
InChIKeyICRSNSRTJGEDAT-LJQANCHMSA-N
XLogP3.97
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
4-(2-((2-Chloro-4-fluorophenyl)amino)-5-methyl-4-pyrimidinyl)-N-((1S)-1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide
CID 11634725
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-(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
1-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89795096
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634276
2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634739

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]benzamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]benzamide (CID 10477584) is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]benzamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]benzamide is O=C(N[C@H](CO)c1cccc(Cl)c1)c1ccc(-c2nc(NC3CC3)ncc2F)cc1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]benzamide?
The InChIKey is ICRSNSRTJGEDAT-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20ClFN4O2/c23-16-3-1-2-15(10-16)19(12-29)27-21(30)14-6-4-13(5-7-14)20-18(24)11-25-22(28-20)26-17-8-9-17/h1-7,10-11,17,19,29H,8-9,12H2,(H,27,30)(H,25,26,28)/t19-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]benzamide?
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]benzamide has a molecular weight of 426.88 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]benzamide is sourced from PubChem (CID 10477584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).