(1R,2S)-N'-diphenylphosphoryl-1-(6-methyl-2-pyridinyl)-2-phenylethane-1,2-diamine

C26H26N3OP — CID 150795814

IUPAC(1R,2S)-N'-diphenylphosphoryl-1-(6-methyl-2-pyridinyl)-2-phenylethane-1,2-diamine
SMILESCc1cccc([C@H](N)[C@@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C26H26N3OP/c1-20-12-11-19-24(28-20)25(27)26(21-13-5-2-6-14-21)29-31(30,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-19,25-26H,27H2,1H3,(H,29,30)/t25-,26-/m0/s1
InChIKeyKEUTWLHSCJKTSU-UIOOFZCWSA-N
MW427.49 g/mol
LogP4.65
Rot. Bonds7

About (1R,2S)-N'-diphenylphosphoryl-1-(6-methyl-2-pyridinyl)-2-phenylethane-1,2-diamine

(1R,2S)-N'-diphenylphosphoryl-1-(6-methyl-2-pyridinyl)-2-phenylethane-1,2-diamine (PubChem CID 150795814) has the molecular formula C26H26N3OP and a molecular weight of 427.49 g/mol. Its IUPAC name is (1R,2S)-N'-diphenylphosphoryl-1-(6-methyl-2-pyridinyl)-2-phenylethane-1,2-diamine.

Molecular Properties

Compound Name(1R,2S)-N'-diphenylphosphoryl-1-(6-methyl-2-pyridinyl)-2-phenylethane-1,2-diamine
PubChem CID150795814
Molecular FormulaC26H26N3OP
Molecular Weight427.49 g/mol
Exact Mass427.18
IUPAC Name(1R,2S)-N'-diphenylphosphoryl-1-(6-methyl-2-pyridinyl)-2-phenylethane-1,2-diamine
SMILESCc1cccc([C@H](N)[C@@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C26H26N3OP/c1-20-12-11-19-24(28-20)25(27)26(21-13-5-2-6-14-21)29-31(30,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-19,25-26H,27H2,1H3,(H,29,30)/t25-,26-/m0/s1
InChIKeyKEUTWLHSCJKTSU-UIOOFZCWSA-N
XLogP4.65
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N'-diphenylphosphoryl-1-(6-methyl-2-pyridinyl)-2-phenylethane-1,2-diamine?
The IUPAC name of (1R,2S)-N'-diphenylphosphoryl-1-(6-methyl-2-pyridinyl)-2-phenylethane-1,2-diamine (CID 150795814) is (1R,2S)-N'-diphenylphosphoryl-1-(6-methyl-2-pyridinyl)-2-phenylethane-1,2-diamine.
What is the SMILES notation for (1R,2S)-N'-diphenylphosphoryl-1-(6-methyl-2-pyridinyl)-2-phenylethane-1,2-diamine?
The canonical SMILES for (1R,2S)-N'-diphenylphosphoryl-1-(6-methyl-2-pyridinyl)-2-phenylethane-1,2-diamine is Cc1cccc([C@H](N)[C@@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)n1.
What is the InChIKey of (1R,2S)-N'-diphenylphosphoryl-1-(6-methyl-2-pyridinyl)-2-phenylethane-1,2-diamine?
The InChIKey is KEUTWLHSCJKTSU-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H26N3OP/c1-20-12-11-19-24(28-20)25(27)26(21-13-5-2-6-14-21)29-31(30,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-19,25-26H,27H2,1H3,(H,29,30)/t25-,26-/m0/s1.
What are the key properties of (1R,2S)-N'-diphenylphosphoryl-1-(6-methyl-2-pyridinyl)-2-phenylethane-1,2-diamine?
(1R,2S)-N'-diphenylphosphoryl-1-(6-methyl-2-pyridinyl)-2-phenylethane-1,2-diamine has a molecular weight of 427.49 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N'-diphenylphosphoryl-1-(6-methyl-2-pyridinyl)-2-phenylethane-1,2-diamine is sourced from PubChem (CID 150795814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).