[(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

C22H27ClN5O6P — CID 91899422

IUPAC[(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
SMILESCC[C@@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COP(=O)(O)O)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C22H27ClN5O6P/c1-3-17(11-29)26-22-25-9-13(2)20(28-22)15-8-18(24-10-15)21(30)27-19(12-34-35(31,32)33)14-5-4-6-16(23)7-14/h4-10,17,19,24,29H,3,11-12H2,1-2H3,(H,27,30)(H,25,26,28)(H2,31,32,33)/t17-,19+/m0/s1
InChIKeyXBBMMBBDCZWWLJ-PKOBYXMFSA-N
MW523.91 g/mol
LogP3.20
Rot. Bonds11

About [(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

[(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 (PubChem CID 91899422) has the molecular formula C22H27ClN5O6P and a molecular weight of 523.91 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91899422
Molecular FormulaC22H27ClN5O6P
Molecular Weight523.91 g/mol
Exact Mass523.14
IUPAC Name[(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
SMILESCC[C@@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COP(=O)(O)O)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C22H27ClN5O6P/c1-3-17(11-29)26-22-25-9-13(2)20(28-22)15-8-18(24-10-15)21(30)27-19(12-34-35(31,32)33)14-5-4-6-16(23)7-14/h4-10,17,19,24,29H,3,11-12H2,1-2H3,(H,27,30)(H,25,26,28)(H2,31,32,33)/t17-,19+/m0/s1
InChIKeyXBBMMBBDCZWWLJ-PKOBYXMFSA-N
XLogP3.20
TPSA169.69 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.91
LogP ≤ 53.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] diethyl phosphate
CID 58612117
[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] diethyl phosphate
CID 91899400
[(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
[(2R)-2-[[4-[5-[[2-[(2S)-2-amino-3-methylbutanoyl]oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate
CID 68852948
4-[(2S)-2-[[4-[5-[[(1S)-2-(3-carboxylatopropanoyloxy)-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butoxy]-4-oxobutanoate
CID 91899408
[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate
CID 91899413
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 75034278
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 155562528
4-[2-(ethoxyamino)-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 70701786
N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[2-(1-benzofuran-5-ylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethane
CID 178057018
4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 91899294
N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 90771343

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COP(=O)(O)O)c3cccc(Cl)c3)c2)n1.
What is the InChIKey of [(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?
The InChIKey is XBBMMBBDCZWWLJ-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H27ClN5O6P/c1-3-17(11-29)26-22-25-9-13(2)20(28-22)15-8-18(24-10-15)21(30)27-19(12-34-35(31,32)33)14-5-4-6-16(23)7-14/h4-10,17,19,24,29H,3,11-12H2,1-2H3,(H,27,30)(H,25,26,28)(H2,31,32,33)/t17-,19+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 523.91 g/mol, XLogP of 3.20, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91899422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).