5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine

C26H36F3N9O5 — CID 159790715

IUPAC5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILES[N-]=[N+]=NCCOCCOCCCCOc1c(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)nc1N1CCOCC1
InChIInChI=1S/C26H36F3N9O5/c27-26(28,29)20-17-21(30)32-18-19(20)22-23(43-9-2-1-8-39-15-16-40-10-3-33-36-31)24(37-4-11-41-12-5-37)35-25(34-22)38-6-13-42-14-7-38/h17-18H,1-16H2,(H2,30,32)
InChIKeyIFMDTORDMLFMPD-UHFFFAOYSA-N
MW611.63 g/mol
LogP3.32
Rot. Bonds15

About 5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine

5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 159790715) has the molecular formula C26H36F3N9O5 and a molecular weight of 611.63 g/mol. Its IUPAC name is 5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID159790715
Molecular FormulaC26H36F3N9O5
Molecular Weight611.63 g/mol
Exact Mass611.28
IUPAC Name5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILES[N-]=[N+]=NCCOCCOCCCCOc1c(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)nc1N1CCOCC1
InChIInChI=1S/C26H36F3N9O5/c27-26(28,29)20-17-21(30)32-18-19(20)22-23(43-9-2-1-8-39-15-16-40-10-3-33-36-31)24(37-4-11-41-12-5-37)35-25(34-22)38-6-13-42-14-7-38/h17-18H,1-16H2,(H2,30,32)
InChIKeyIFMDTORDMLFMPD-UHFFFAOYSA-N
XLogP3.32
TPSA166.08 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.63
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 159790715) is 5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine is [N-]=[N+]=NCCOCCOCCCCOc1c(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)nc1N1CCOCC1.
What is the InChIKey of 5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is IFMDTORDMLFMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N9O5/c27-26(28,29)20-17-21(30)32-18-19(20)22-23(43-9-2-1-8-39-15-16-40-10-3-33-36-31)24(37-4-11-41-12-5-37)35-25(34-22)38-6-13-42-14-7-38/h17-18H,1-16H2,(H2,30,32).
What are the key properties of 5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 611.63 g/mol, XLogP of 3.32, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 159790715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).