methyl-[4-[(S)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]phosphinic acid;sulfane

C22H22N5O4PS — CID 160962027

IUPACmethyl-[4-[(S)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]phosphinic acid;sulfane
SMILESCP(=O)(O)c1ccc([C@@H](NC(=O)c2cnc(-n3cccn3)[nH]c2=O)c2ccccc2)cc1.S
InChIInChI=1S/C22H20N5O4P.H2S/c1-32(30,31)17-10-8-16(9-11-17)19(15-6-3-2-4-7-15)25-20(28)18-14-23-22(26-21(18)29)27-13-5-12-24-27;/h2-14,19H,1H3,(H,25,28)(H,30,31)(H,23,26,29);1H2/t19-;/m0./s1
InChIKeySXCYVQSDJRNYEF-FYZYNONXSA-N
MW483.49 g/mol
LogP2.11
Rot. Bonds6

About methyl-[4-[(S)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]phosphinic acid;sulfane

methyl-[4-[(S)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]phosphinic acid;sulfane (PubChem CID 160962027) has the molecular formula C22H22N5O4PS and a molecular weight of 483.49 g/mol. Its IUPAC name is methyl-[4-[(S)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]phosphinic acid;sulfane.

Molecular Properties

Compound Namemethyl-[4-[(S)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]phosphinic acid;sulfane
PubChem CID160962027
Molecular FormulaC22H22N5O4PS
Molecular Weight483.49 g/mol
Exact Mass483.11
IUPAC Namemethyl-[4-[(S)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]phosphinic acid;sulfane
SMILESCP(=O)(O)c1ccc([C@@H](NC(=O)c2cnc(-n3cccn3)[nH]c2=O)c2ccccc2)cc1.S
InChIInChI=1S/C22H20N5O4P.H2S/c1-32(30,31)17-10-8-16(9-11-17)19(15-6-3-2-4-7-15)25-20(28)18-14-23-22(26-21(18)29)27-13-5-12-24-27;/h2-14,19H,1H3,(H,25,28)(H,30,31)(H,23,26,29);1H2/t19-;/m0./s1
InChIKeySXCYVQSDJRNYEF-FYZYNONXSA-N
XLogP2.11
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl-[4-[(S)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]phosphinic acid;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-[3-[ethoxy(methyl)phosphoryl]phenyl]-phenylmethanamine;N-[(S)-[3-[ethoxy(methyl)phosphoryl]phenyl]-phenylmethyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide;methyl-[3-[(S)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]phosphinic acid;sulfane;hydrochloride
CID 159217426
[3-[(R)-cyclohexyl-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid
CID 71548461
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 71537025
N-benzhydryl-2-(nitrosomethyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 123951022
N-[2-[[methyl(phenyl)phosphoryl]oxymethyl]phenyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 89464338
N-[[4-[ethoxy(methyl)phosphoryl]phenyl]-(4-fluorophenyl)methyl]-2-(4-fluoropyrazol-1-yl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 89463570
N-benzhydryl-2-formyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 89464424
5-N-benzhydryl-6-oxo-1H-pyrimidine-2,5-dicarboxamide
CID 90341537
5-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-2-hydroxy-2-methyl-5-oxopentanoic acid
CID 148748647
N-benzhydryl-2-(3-diethoxyphosphorylpropanoyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 159834093
N-benzhydryl-6-oxo-2-(5-oxo-1,3-oxazolidine-3-carbonyl)-1H-pyrimidine-5-carboxamide
CID 121269613
hydroxy-oxo-[[4-[[(6-oxo-2-pyridin-2-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]methyl]phosphanium
CID 89462761

Frequently Asked Questions

What is the IUPAC name of methyl-[4-[(S)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]phosphinic acid;sulfane?
The IUPAC name of methyl-[4-[(S)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]phosphinic acid;sulfane (CID 160962027) is methyl-[4-[(S)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]phosphinic acid;sulfane.
What is the SMILES notation for methyl-[4-[(S)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]phosphinic acid;sulfane?
The canonical SMILES for methyl-[4-[(S)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]phosphinic acid;sulfane is CP(=O)(O)c1ccc([C@@H](NC(=O)c2cnc(-n3cccn3)[nH]c2=O)c2ccccc2)cc1.S.
What is the InChIKey of methyl-[4-[(S)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]phosphinic acid;sulfane?
The InChIKey is SXCYVQSDJRNYEF-FYZYNONXSA-N. The full InChI is InChI=1S/C22H20N5O4P.H2S/c1-32(30,31)17-10-8-16(9-11-17)19(15-6-3-2-4-7-15)25-20(28)18-14-23-22(26-21(18)29)27-13-5-12-24-27;/h2-14,19H,1H3,(H,25,28)(H,30,31)(H,23,26,29);1H2/t19-;/m0./s1.
What are the key properties of methyl-[4-[(S)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]phosphinic acid;sulfane?
methyl-[4-[(S)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]phosphinic acid;sulfane has a molecular weight of 483.49 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-[(S)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]phosphinic acid;sulfane is sourced from PubChem (CID 160962027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).