bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);hydrate

C36H44F6N12O5 — CID 87173418

IUPACbis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);hydrate
SMILESNc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1.Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1.O
InChIInChI=1S/2C18H21F3N6O2.H2O/c2*19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27;/h2*9-11H,1-8H2,(H2,22,23);1H2
InChIKeyYAJSCSLCSJUBOQ-UHFFFAOYSA-N
MW838.81 g/mol
LogP2.80
Rot. Bonds6

About bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);hydrate

bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);hydrate (PubChem CID 87173418) has the molecular formula C36H44F6N12O5 and a molecular weight of 838.81 g/mol. Its IUPAC name is bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);hydrate.

Molecular Properties

Compound Namebis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);hydrate
PubChem CID87173418
Molecular FormulaC36H44F6N12O5
Molecular Weight838.81 g/mol
Exact Mass838.35
IUPAC Namebis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);hydrate
SMILESNc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1.Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1.O
InChIInChI=1S/2C18H21F3N6O2.H2O/c2*19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27;/h2*9-11H,1-8H2,(H2,22,23);1H2
InChIKeyYAJSCSLCSJUBOQ-UHFFFAOYSA-N
XLogP2.80
TPSA210.76 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.81
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);hydrate?
The IUPAC name of bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);hydrate (CID 87173418) is bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);hydrate.
What is the SMILES notation for bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);hydrate?
The canonical SMILES for bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);hydrate is Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1.Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1.O.
What is the InChIKey of bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);hydrate?
The InChIKey is YAJSCSLCSJUBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H21F3N6O2.H2O/c2*19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27;/h2*9-11H,1-8H2,(H2,22,23);1H2.
What are the key properties of bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);hydrate?
bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);hydrate has a molecular weight of 838.81 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);hydrate is sourced from PubChem (CID 87173418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).