(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

C62H71ClN11O10P3S3 — CID 159217426

IUPAC(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
SMILESCCOP(C)(=O)c1cccc([C@@H](N)c2ccccc2)c1.CCOP(C)(=O)c1cccc([C@@H](NC(=O)c2cnc(-n3cccn3)[nH]c2=O)c2ccccc2)c1.CP(=O)(O)c1cccc([C@@H](NC(=O)c2cnc(-n3cccn3)[nH]c2=O)c2ccccc2)c1.Cl.S.S.S
InChIInChI=1S/C24H24N5O4P.C22H20N5O4P.C16H20NO2P.ClH.3H2S/c1-3-33-34(2,32)19-12-7-11-18(15-19)21(17-9-5-4-6-10-17)27-22(30)20-16-25-24(28-23(20)31)29-14-8-13-26-29;1-32(30,31)17-10-5-9-16(13-17)19(15-7-3-2-4-8-15)25-20(28)18-14-23-22(26-21(18)29)27-12-6-11-24-27;1-3-19-20(2,18)15-11-7-10-14(12-15)16(17)13-8-5-4-6-9-13;;;;/h4-16,21H,3H2,1-2H3,(H,27,30)(H,25,28,31);2-14,19H,1H3,(H,25,28)(H,30,31)(H,23,26,29);4-12,16H,3,17H2,1-2H3;1H;3*1H2/t21-,34?;19-;16-,20?;;;;/m000..../s1
InChIKeyPNYPZFBFWISGNM-QCAFVQDSSA-N
MW1354.89 g/mol
LogP9.11
Rot. Bonds19

About (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

(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 (PubChem CID 159217426) has the molecular formula C62H71ClN11O10P3S3 and a molecular weight of 1354.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159217426
Molecular FormulaC62H71ClN11O10P3S3
Molecular Weight1354.89 g/mol
Exact Mass1353.34
IUPAC Name(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
SMILESCCOP(C)(=O)c1cccc([C@@H](N)c2ccccc2)c1.CCOP(C)(=O)c1cccc([C@@H](NC(=O)c2cnc(-n3cccn3)[nH]c2=O)c2ccccc2)c1.CP(=O)(O)c1cccc([C@@H](NC(=O)c2cnc(-n3cccn3)[nH]c2=O)c2ccccc2)c1.Cl.S.S.S
InChIInChI=1S/C24H24N5O4P.C22H20N5O4P.C16H20NO2P.ClH.3H2S/c1-3-33-34(2,32)19-12-7-11-18(15-19)21(17-9-5-4-6-10-17)27-22(30)20-16-25-24(28-23(20)31)29-14-8-13-26-29;1-32(30,31)17-10-5-9-16(13-17)19(15-7-3-2-4-8-15)25-20(28)18-14-23-22(26-21(18)29)27-12-6-11-24-27;1-3-19-20(2,18)15-11-7-10-14(12-15)16(17)13-8-5-4-6-9-13;;;;/h4-16,21H,3H2,1-2H3,(H,27,30)(H,25,28,31);2-14,19H,1H3,(H,25,28)(H,30,31)(H,23,26,29);4-12,16H,3,17H2,1-2H3;1H;3*1H2/t21-,34?;19-;16-,20?;;;;/m000..../s1
InChIKeyPNYPZFBFWISGNM-QCAFVQDSSA-N
XLogP9.11
TPSA301.26 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001354.89
LogP ≤ 59.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

methyl-[4-[(S)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]phosphinic acid;sulfane
CID 160962027
[3-[(R)-cyclohexyl-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid
CID 71548461
N-[[4-[ethoxy(methyl)phosphoryl]phenyl]-(4-fluorophenyl)methyl]-2-(4-fluoropyrazol-1-yl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 89463570
N-[2-[[methyl(phenyl)phosphoryl]oxymethyl]phenyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 89464338
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 71537025
N-benzhydryl-2-(3-diethoxyphosphorylpropanoyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 159834093
N-benzhydryl-2-(nitrosomethyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 123951022
[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino] propanoate
CID 145057835
5-N-benzhydryl-6-oxo-1H-pyrimidine-2,5-dicarboxamide
CID 90341537
ethyl 3-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-1,2-oxazole-5-carboxylate
CID 89470833
5-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-2-hydroxy-2-methyl-5-oxopentanoic acid
CID 148748647
5-N-benzhydryl-2-N-(diethoxyphosphanylmethyl)-6-oxo-1H-pyrimidine-2,5-dicarboxamide
CID 129057663

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOP(C)(=O)c1cccc([C@@H](N)c2ccccc2)c1.CCOP(C)(=O)c1cccc([C@@H](NC(=O)c2cnc(-n3cccn3)[nH]c2=O)c2ccccc2)c1.CP(=O)(O)c1cccc([C@@H](NC(=O)c2cnc(-n3cccn3)[nH]c2=O)c2ccccc2)c1.Cl.S.S.S.
What is the InChIKey of (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?
The InChIKey is PNYPZFBFWISGNM-QCAFVQDSSA-N. The full InChI is InChI=1S/C24H24N5O4P.C22H20N5O4P.C16H20NO2P.ClH.3H2S/c1-3-33-34(2,32)19-12-7-11-18(15-19)21(17-9-5-4-6-10-17)27-22(30)20-16-25-24(28-23(20)31)29-14-8-13-26-29;1-32(30,31)17-10-5-9-16(13-17)19(15-7-3-2-4-8-15)25-20(28)18-14-23-22(26-21(18)29)27-12-6-11-24-27;1-3-19-20(2,18)15-11-7-10-14(12-15)16(17)13-8-5-4-6-9-13;;;;/h4-16,21H,3H2,1-2H3,(H,27,30)(H,25,28,31);2-14,19H,1H3,(H,25,28)(H,30,31)(H,23,26,29);4-12,16H,3,17H2,1-2H3;1H;3*1H2/t21-,34?;19-;16-,20?;;;;/m000..../s1.
What are the key properties of (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?
(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 has a molecular weight of 1354.89 g/mol, XLogP of 9.11, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159217426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).