N-[bis(diethoxyphosphoryl)methyl]-5-[2-[methyl(pyridin-2-yl)amino]ethoxy]pyridin-2-amine

C22H36N4O7P2 — CID 87962866

IUPACN-[bis(diethoxyphosphoryl)methyl]-5-[2-[methyl(pyridin-2-yl)amino]ethoxy]pyridin-2-amine
SMILESCCOP(=O)(OCC)C(Nc1ccc(OCCN(C)c2ccccn2)cn1)P(=O)(OCC)OCC
InChIInChI=1S/C22H36N4O7P2/c1-6-30-34(27,31-7-2)22(35(28,32-8-3)33-9-4)25-20-14-13-19(18-24-20)29-17-16-26(5)21-12-10-11-15-23-21/h10-15,18,22H,6-9,16-17H2,1-5H3,(H,24,25)
InChIKeyFGXJSWHUNKXRNS-UHFFFAOYSA-N
MW530.50 g/mol
LogP5.22
Rot. Bonds17

About N-[bis(diethoxyphosphoryl)methyl]-5-[2-[methyl(pyridin-2-yl)amino]ethoxy]pyridin-2-amine

N-[bis(diethoxyphosphoryl)methyl]-5-[2-[methyl(pyridin-2-yl)amino]ethoxy]pyridin-2-amine (PubChem CID 87962866) has the molecular formula C22H36N4O7P2 and a molecular weight of 530.50 g/mol. Its IUPAC name is N-[bis(diethoxyphosphoryl)methyl]-5-[2-[methyl(pyridin-2-yl)amino]ethoxy]pyridin-2-amine.

Molecular Properties

Compound NameN-[bis(diethoxyphosphoryl)methyl]-5-[2-[methyl(pyridin-2-yl)amino]ethoxy]pyridin-2-amine
PubChem CID87962866
Molecular FormulaC22H36N4O7P2
Molecular Weight530.50 g/mol
Exact Mass530.21
IUPAC NameN-[bis(diethoxyphosphoryl)methyl]-5-[2-[methyl(pyridin-2-yl)amino]ethoxy]pyridin-2-amine
SMILESCCOP(=O)(OCC)C(Nc1ccc(OCCN(C)c2ccccn2)cn1)P(=O)(OCC)OCC
InChIInChI=1S/C22H36N4O7P2/c1-6-30-34(27,31-7-2)22(35(28,32-8-3)33-9-4)25-20-14-13-19(18-24-20)29-17-16-26(5)21-12-10-11-15-23-21/h10-15,18,22H,6-9,16-17H2,1-5H3,(H,24,25)
InChIKeyFGXJSWHUNKXRNS-UHFFFAOYSA-N
XLogP5.22
TPSA121.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[bis(diethoxyphosphoryl)methyl]-5-[2-[methyl(pyridin-2-yl)amino]ethoxy]pyridin-2-amine?
The IUPAC name of N-[bis(diethoxyphosphoryl)methyl]-5-[2-[methyl(pyridin-2-yl)amino]ethoxy]pyridin-2-amine (CID 87962866) is N-[bis(diethoxyphosphoryl)methyl]-5-[2-[methyl(pyridin-2-yl)amino]ethoxy]pyridin-2-amine.
What is the SMILES notation for N-[bis(diethoxyphosphoryl)methyl]-5-[2-[methyl(pyridin-2-yl)amino]ethoxy]pyridin-2-amine?
The canonical SMILES for N-[bis(diethoxyphosphoryl)methyl]-5-[2-[methyl(pyridin-2-yl)amino]ethoxy]pyridin-2-amine is CCOP(=O)(OCC)C(Nc1ccc(OCCN(C)c2ccccn2)cn1)P(=O)(OCC)OCC.
What is the InChIKey of N-[bis(diethoxyphosphoryl)methyl]-5-[2-[methyl(pyridin-2-yl)amino]ethoxy]pyridin-2-amine?
The InChIKey is FGXJSWHUNKXRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O7P2/c1-6-30-34(27,31-7-2)22(35(28,32-8-3)33-9-4)25-20-14-13-19(18-24-20)29-17-16-26(5)21-12-10-11-15-23-21/h10-15,18,22H,6-9,16-17H2,1-5H3,(H,24,25).
What are the key properties of N-[bis(diethoxyphosphoryl)methyl]-5-[2-[methyl(pyridin-2-yl)amino]ethoxy]pyridin-2-amine?
N-[bis(diethoxyphosphoryl)methyl]-5-[2-[methyl(pyridin-2-yl)amino]ethoxy]pyridin-2-amine has a molecular weight of 530.50 g/mol, XLogP of 5.22, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(diethoxyphosphoryl)methyl]-5-[2-[methyl(pyridin-2-yl)amino]ethoxy]pyridin-2-amine is sourced from PubChem (CID 87962866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).