2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide

C22H26ClN5O3 — CID 140757792

IUPAC2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide
SMILESCC[C@@H](CO)Nc1ncc(C)c(-n2ccc(C(N)=O)c2[C@@H](CO)c2cccc(Cl)c2)n1
InChIInChI=1S/C22H26ClN5O3/c1-3-16(11-29)26-22-25-10-13(2)21(27-22)28-8-7-17(20(24)31)19(28)18(12-30)14-5-4-6-15(23)9-14/h4-10,16,18,29-30H,3,11-12H2,1-2H3,(H2,24,31)(H,25,26,27)/t16-,18-/m0/s1
InChIKeyWSVSIFIVJLICEY-WMZOPIPTSA-N
MW443.94 g/mol
LogP2.64
Rot. Bonds9

About 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide

2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide (PubChem CID 140757792) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide
PubChem CID140757792
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Name2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide
SMILESCC[C@@H](CO)Nc1ncc(C)c(-n2ccc(C(N)=O)c2[C@@H](CO)c2cccc(Cl)c2)n1
InChIInChI=1S/C22H26ClN5O3/c1-3-16(11-29)26-22-25-10-13(2)21(27-22)28-8-7-17(20(24)31)19(28)18(12-30)14-5-4-6-15(23)9-14/h4-10,16,18,29-30H,3,11-12H2,1-2H3,(H2,24,31)(H,25,26,27)/t16-,18-/m0/s1
InChIKeyWSVSIFIVJLICEY-WMZOPIPTSA-N
XLogP2.64
TPSA126.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]imidazole-4-carboxamide
CID 140757791
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide
CID 140757812
2-[2-amino-1-(3-chlorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;benzenesulfonic acid
CID 175776723
1-(2-amino-5-methylpyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)propyl]pyrrole-3-carboxamide
CID 170154129
[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] dihydrogen phosphate
CID 91899422
[(2R)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] acetate
CID 11613409
(2S)-2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]butan-1-ol
CID 28724284
3-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 140673362
2-chloro-4-[1-(3-chlorophenyl)propylamino]benzamide
CID 43736518
2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3,5-dimethylphenyl)pyrimidine-5-carboxamide
CID 67003170
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 142942828
4-[1-(3-chlorophenyl)propylamino]benzamide
CID 43192997

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide?
The IUPAC name of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide (CID 140757792) is 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide?
The canonical SMILES for 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide is CC[C@@H](CO)Nc1ncc(C)c(-n2ccc(C(N)=O)c2[C@@H](CO)c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide?
The InChIKey is WSVSIFIVJLICEY-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-3-16(11-29)26-22-25-10-13(2)21(27-22)28-8-7-17(20(24)31)19(28)18(12-30)14-5-4-6-15(23)9-14/h4-10,16,18,29-30H,3,11-12H2,1-2H3,(H2,24,31)(H,25,26,27)/t16-,18-/m0/s1.
What are the key properties of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide?
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide has a molecular weight of 443.94 g/mol, XLogP of 2.64, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 140757792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).