ethyl 2-[[4-[[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]amino]phenyl]-methoxyphosphanyl]oxyacetate

C25H28N7O4P — CID 175621550

IUPACethyl 2-[[4-[[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]amino]phenyl]-methoxyphosphanyl]oxyacetate
SMILESCCOC(=O)COP(OC)c1ccc(Nc2cnc(N)c(N(N)Cc3ccc4ncccc4c3)n2)cc1
InChIInChI=1S/C25H28N7O4P/c1-3-35-23(33)16-36-37(34-2)20-9-7-19(8-10-20)30-22-14-29-24(26)25(31-22)32(27)15-17-6-11-21-18(13-17)5-4-12-28-21/h4-14H,3,15-16,27H2,1-2H3,(H2,26,29)(H,30,31)
InChIKeyDTSVHQRYUFKHCC-UHFFFAOYSA-N
MW521.52 g/mol
LogP3.39
Rot. Bonds11

About ethyl 2-[[4-[[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]amino]phenyl]-methoxyphosphanyl]oxyacetate

ethyl 2-[[4-[[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]amino]phenyl]-methoxyphosphanyl]oxyacetate (PubChem CID 175621550) has the molecular formula C25H28N7O4P and a molecular weight of 521.52 g/mol. Its IUPAC name is ethyl 2-[[4-[[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]amino]phenyl]-methoxyphosphanyl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[[4-[[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]amino]phenyl]-methoxyphosphanyl]oxyacetate
PubChem CID175621550
Molecular FormulaC25H28N7O4P
Molecular Weight521.52 g/mol
Exact Mass521.19
IUPAC Nameethyl 2-[[4-[[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]amino]phenyl]-methoxyphosphanyl]oxyacetate
SMILESCCOC(=O)COP(OC)c1ccc(Nc2cnc(N)c(N(N)Cc3ccc4ncccc4c3)n2)cc1
InChIInChI=1S/C25H28N7O4P/c1-3-35-23(33)16-36-37(34-2)20-9-7-19(8-10-20)30-22-14-29-24(26)25(31-22)32(27)15-17-6-11-21-18(13-17)5-4-12-28-21/h4-14H,3,15-16,27H2,1-2H3,(H2,26,29)(H,30,31)
InChIKeyDTSVHQRYUFKHCC-UHFFFAOYSA-N
XLogP3.39
TPSA150.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]amino]phenyl]-methoxyphosphanyl]oxyacetate?
The IUPAC name of ethyl 2-[[4-[[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]amino]phenyl]-methoxyphosphanyl]oxyacetate (CID 175621550) is ethyl 2-[[4-[[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]amino]phenyl]-methoxyphosphanyl]oxyacetate.
What is the SMILES notation for ethyl 2-[[4-[[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]amino]phenyl]-methoxyphosphanyl]oxyacetate?
The canonical SMILES for ethyl 2-[[4-[[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]amino]phenyl]-methoxyphosphanyl]oxyacetate is CCOC(=O)COP(OC)c1ccc(Nc2cnc(N)c(N(N)Cc3ccc4ncccc4c3)n2)cc1.
What is the InChIKey of ethyl 2-[[4-[[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]amino]phenyl]-methoxyphosphanyl]oxyacetate?
The InChIKey is DTSVHQRYUFKHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N7O4P/c1-3-35-23(33)16-36-37(34-2)20-9-7-19(8-10-20)30-22-14-29-24(26)25(31-22)32(27)15-17-6-11-21-18(13-17)5-4-12-28-21/h4-14H,3,15-16,27H2,1-2H3,(H2,26,29)(H,30,31).
What are the key properties of ethyl 2-[[4-[[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]amino]phenyl]-methoxyphosphanyl]oxyacetate?
ethyl 2-[[4-[[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]amino]phenyl]-methoxyphosphanyl]oxyacetate has a molecular weight of 521.52 g/mol, XLogP of 3.39, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]amino]phenyl]-methoxyphosphanyl]oxyacetate is sourced from PubChem (CID 175621550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).