tris[amino-(2-methyl-1-oxo-1-pyridin-4-ylpropan-2-yl)amino] phosphate

C27H36N9O7P — CID 141000498

IUPACtris[amino-(2-methyl-1-oxo-1-pyridin-4-ylpropan-2-yl)amino] phosphate
SMILESCC(C)(C(=O)c1ccncc1)N(N)OP(=O)(ON(N)C(C)(C)C(=O)c1ccncc1)ON(N)C(C)(C)C(=O)c1ccncc1
InChIInChI=1S/C27H36N9O7P/c1-25(2,22(37)19-7-13-31-14-8-19)34(28)41-44(40,42-35(29)26(3,4)23(38)20-9-15-32-16-10-20)43-36(30)27(5,6)24(39)21-11-17-33-18-12-21/h7-18H,28-30H2,1-6H3
InChIKeyOPYOBMKWUMHHMU-UHFFFAOYSA-N
MW629.62 g/mol
LogP2.59
Rot. Bonds15

About tris[amino-(2-methyl-1-oxo-1-pyridin-4-ylpropan-2-yl)amino] phosphate

tris[amino-(2-methyl-1-oxo-1-pyridin-4-ylpropan-2-yl)amino] phosphate (PubChem CID 141000498) has the molecular formula C27H36N9O7P and a molecular weight of 629.62 g/mol. Its IUPAC name is tris[amino-(2-methyl-1-oxo-1-pyridin-4-ylpropan-2-yl)amino] phosphate.

Molecular Properties

Compound Nametris[amino-(2-methyl-1-oxo-1-pyridin-4-ylpropan-2-yl)amino] phosphate
PubChem CID141000498
Molecular FormulaC27H36N9O7P
Molecular Weight629.62 g/mol
Exact Mass629.25
IUPAC Nametris[amino-(2-methyl-1-oxo-1-pyridin-4-ylpropan-2-yl)amino] phosphate
SMILESCC(C)(C(=O)c1ccncc1)N(N)OP(=O)(ON(N)C(C)(C)C(=O)c1ccncc1)ON(N)C(C)(C)C(=O)c1ccncc1
InChIInChI=1S/C27H36N9O7P/c1-25(2,22(37)19-7-13-31-14-8-19)34(28)41-44(40,42-35(29)26(3,4)23(38)20-9-15-32-16-10-20)43-36(30)27(5,6)24(39)21-11-17-33-18-12-21/h7-18H,28-30H2,1-6H3
InChIKeyOPYOBMKWUMHHMU-UHFFFAOYSA-N
XLogP2.59
TPSA222.42 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.62
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tris[amino-(2-methyl-1-oxo-1-pyridin-4-ylpropan-2-yl)amino] phosphate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tris[amino-(2-methyl-1-oxo-1-pyridin-4-ylpropan-2-yl)amino] phosphate?
The IUPAC name of tris[amino-(2-methyl-1-oxo-1-pyridin-4-ylpropan-2-yl)amino] phosphate (CID 141000498) is tris[amino-(2-methyl-1-oxo-1-pyridin-4-ylpropan-2-yl)amino] phosphate.
What is the SMILES notation for tris[amino-(2-methyl-1-oxo-1-pyridin-4-ylpropan-2-yl)amino] phosphate?
The canonical SMILES for tris[amino-(2-methyl-1-oxo-1-pyridin-4-ylpropan-2-yl)amino] phosphate is CC(C)(C(=O)c1ccncc1)N(N)OP(=O)(ON(N)C(C)(C)C(=O)c1ccncc1)ON(N)C(C)(C)C(=O)c1ccncc1.
What is the InChIKey of tris[amino-(2-methyl-1-oxo-1-pyridin-4-ylpropan-2-yl)amino] phosphate?
The InChIKey is OPYOBMKWUMHHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N9O7P/c1-25(2,22(37)19-7-13-31-14-8-19)34(28)41-44(40,42-35(29)26(3,4)23(38)20-9-15-32-16-10-20)43-36(30)27(5,6)24(39)21-11-17-33-18-12-21/h7-18H,28-30H2,1-6H3.
What are the key properties of tris[amino-(2-methyl-1-oxo-1-pyridin-4-ylpropan-2-yl)amino] phosphate?
tris[amino-(2-methyl-1-oxo-1-pyridin-4-ylpropan-2-yl)amino] phosphate has a molecular weight of 629.62 g/mol, XLogP of 2.59, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris[amino-(2-methyl-1-oxo-1-pyridin-4-ylpropan-2-yl)amino] phosphate is sourced from PubChem (CID 141000498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).