(2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-[[5-[propan-2-yl(sulfino)amino]pyrimidin-4-yl]amino]propanoic acid

C22H23N7O5S — CID 58812168

IUPAC(2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-[[5-[propan-2-yl(sulfino)amino]pyrimidin-4-yl]amino]propanoic acid
SMILESCC(C)N(c1cncnc1N[C@@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)C(=O)O)S(=O)O
InChIInChI=1S/C22H23N7O5S/c1-13(2)29(35(33)34)18-11-23-12-25-19(18)26-17(21(30)31)10-14-5-7-15(8-6-14)28-20-16(27-22(28)32)4-3-9-24-20/h3-9,11-13,17H,10H2,1-2H3,(H,27,32)(H,30,31)(H,33,34)(H,23,25,26)/t17-/m0/s1
InChIKeyYGCLVMUMQBIYRC-KRWDZBQOSA-N
MW497.54 g/mol
LogP1.96
Rot. Bonds9

About (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-[[5-[propan-2-yl(sulfino)amino]pyrimidin-4-yl]amino]propanoic acid

(2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-[[5-[propan-2-yl(sulfino)amino]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 58812168) has the molecular formula C22H23N7O5S and a molecular weight of 497.54 g/mol. Its IUPAC name is (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-[[5-[propan-2-yl(sulfino)amino]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-[[5-[propan-2-yl(sulfino)amino]pyrimidin-4-yl]amino]propanoic acid
PubChem CID58812168
Molecular FormulaC22H23N7O5S
Molecular Weight497.54 g/mol
Exact Mass497.15
IUPAC Name(2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-[[5-[propan-2-yl(sulfino)amino]pyrimidin-4-yl]amino]propanoic acid
SMILESCC(C)N(c1cncnc1N[C@@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)C(=O)O)S(=O)O
InChIInChI=1S/C22H23N7O5S/c1-13(2)29(35(33)34)18-11-23-12-25-19(18)26-17(21(30)31)10-14-5-7-15(8-6-14)28-20-16(27-22(28)32)4-3-9-24-20/h3-9,11-13,17H,10H2,1-2H3,(H,27,32)(H,30,31)(H,33,34)(H,23,25,26)/t17-/m0/s1
InChIKeyYGCLVMUMQBIYRC-KRWDZBQOSA-N
XLogP1.96
TPSA166.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-[[5-[propan-2-yl(sulfino)amino]pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-[[5-[propan-2-yl(sulfino)amino]pyrimidin-4-yl]amino]propanoic acid (CID 58812168) is (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-[[5-[propan-2-yl(sulfino)amino]pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-[[5-[propan-2-yl(sulfino)amino]pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-[[5-[propan-2-yl(sulfino)amino]pyrimidin-4-yl]amino]propanoic acid is CC(C)N(c1cncnc1N[C@@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)C(=O)O)S(=O)O.
What is the InChIKey of (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-[[5-[propan-2-yl(sulfino)amino]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is YGCLVMUMQBIYRC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N7O5S/c1-13(2)29(35(33)34)18-11-23-12-25-19(18)26-17(21(30)31)10-14-5-7-15(8-6-14)28-20-16(27-22(28)32)4-3-9-24-20/h3-9,11-13,17H,10H2,1-2H3,(H,27,32)(H,30,31)(H,33,34)(H,23,25,26)/t17-/m0/s1.
What are the key properties of (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-[[5-[propan-2-yl(sulfino)amino]pyrimidin-4-yl]amino]propanoic acid?
(2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-[[5-[propan-2-yl(sulfino)amino]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 497.54 g/mol, XLogP of 1.96, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-[[5-[propan-2-yl(sulfino)amino]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 58812168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).