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

C36H44Cl2F6N12O4 — CID 158864791

IUPACbis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);dihydrochloride
SMILESCl.Cl.Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1.Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/2C18H21F3N6O2.2ClH/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);2*1H
InChIKeyGWAVTDHYXQZFBS-UHFFFAOYSA-N
MW893.72 g/mol
LogP4.47
Rot. Bonds6

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

bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);dihydrochloride (PubChem CID 158864791) has the molecular formula C36H44Cl2F6N12O4 and a molecular weight of 893.72 g/mol. Its IUPAC name is bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);dihydrochloride.

Molecular Properties

Compound Namebis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);dihydrochloride
PubChem CID158864791
Molecular FormulaC36H44Cl2F6N12O4
Molecular Weight893.72 g/mol
Exact Mass892.29
IUPAC Namebis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);dihydrochloride
SMILESCl.Cl.Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1.Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/2C18H21F3N6O2.2ClH/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);2*1H
InChIKeyGWAVTDHYXQZFBS-UHFFFAOYSA-N
XLogP4.47
TPSA179.26 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.72
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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Related Compounds

Buparlisib
CID 16654980
Bimiralisib
CID 58507717
(S)-4-(Difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)pyridin-2-amine
CID 121334433
5-(2,6-Dimorpholin-4-ylpyridin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 58508157
Pqr626
CID 121334440
4-(difluoromethyl)-5-[4-(3,3-dimethylmorpholin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]pyridin-2-amine
CID 121334501
2-N-(2,4-difluorophenyl)-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 145971580
2-morpholino-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 24783403
2-morpholino-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 24783656
5-(4,6-Dimorpholin-4-ylpyrimidin-2-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 25009673
5-Cyclohexyl-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381604
7-(6-Morpholin-4-yl-pyridin-3-yl)-5-pyridin-3-yl-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381672

Frequently Asked Questions

What is the IUPAC name of bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);dihydrochloride?
The IUPAC name of bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);dihydrochloride (CID 158864791) is bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);dihydrochloride.
What is the SMILES notation for bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);dihydrochloride?
The canonical SMILES for bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);dihydrochloride is Cl.Cl.Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1.Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1.
What is the InChIKey of bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);dihydrochloride?
The InChIKey is GWAVTDHYXQZFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H21F3N6O2.2ClH/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);2*1H.
What are the key properties of bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);dihydrochloride?
bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);dihydrochloride has a molecular weight of 893.72 g/mol, XLogP of 4.47, 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);dihydrochloride is sourced from PubChem (CID 158864791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).