4-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbenzamide

C23H25ClN4O3 — CID 59016101

IUPAC4-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbenzamide
SMILESCc1cc(C(=O)N[C@H](CO)c2ccccc2)ccc1-c1nc(N[C@@H](C)CO)ncc1Cl
InChIInChI=1S/C23H25ClN4O3/c1-14-10-17(22(31)27-20(13-30)16-6-4-3-5-7-16)8-9-18(14)21-19(24)11-25-23(28-21)26-15(2)12-29/h3-11,15,20,29-30H,12-13H2,1-2H3,(H,27,31)(H,25,26,28)/t15-,20+/m0/s1
InChIKeyUBCBAZAYXKDDTL-MGPUTAFESA-N
MW440.93 g/mol
LogP3.36
Rot. Bonds8

About 4-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbenzamide

4-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbenzamide (PubChem CID 59016101) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is 4-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbenzamide
PubChem CID59016101
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name4-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbenzamide
SMILESCc1cc(C(=O)N[C@H](CO)c2ccccc2)ccc1-c1nc(N[C@@H](C)CO)ncc1Cl
InChIInChI=1S/C23H25ClN4O3/c1-14-10-17(22(31)27-20(13-30)16-6-4-3-5-7-16)8-9-18(14)21-19(24)11-25-23(28-21)26-15(2)12-29/h3-11,15,20,29-30H,12-13H2,1-2H3,(H,27,31)(H,25,26,28)/t15-,20+/m0/s1
InChIKeyUBCBAZAYXKDDTL-MGPUTAFESA-N
XLogP3.36
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-(2-hydroxy-1-phenylethyl)-6-methylpyridine-3-carboxamide
CID 81226919
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide
CID 69424569
3-chloro-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103944456
N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide
CID 114311152
4-chloro-3-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 103944860
3-amino-4-chloro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63184761
3,4-dimethyl-N-(3-methyl-1-phenylbutyl)benzamide
CID 133160183
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 155562528
4-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 1480121
1-N,3-N-bis[(1S)-2-hydroxy-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71413066
1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide
CID 139248401
4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-2-carboxamide
CID 171391875

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbenzamide?
The IUPAC name of 4-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbenzamide (CID 59016101) is 4-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbenzamide.
What is the SMILES notation for 4-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbenzamide?
The canonical SMILES for 4-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbenzamide is Cc1cc(C(=O)N[C@H](CO)c2ccccc2)ccc1-c1nc(N[C@@H](C)CO)ncc1Cl.
What is the InChIKey of 4-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbenzamide?
The InChIKey is UBCBAZAYXKDDTL-MGPUTAFESA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-14-10-17(22(31)27-20(13-30)16-6-4-3-5-7-16)8-9-18(14)21-19(24)11-25-23(28-21)26-15(2)12-29/h3-11,15,20,29-30H,12-13H2,1-2H3,(H,27,31)(H,25,26,28)/t15-,20+/m0/s1.
What are the key properties of 4-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbenzamide?
4-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbenzamide has a molecular weight of 440.93 g/mol, XLogP of 3.36, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbenzamide is sourced from PubChem (CID 59016101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).