Bimiralisib

C17H20F3N7O2 — CID 58507717

IUPAC5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine
SMILESC1COCCN1C2=NC(=NC(=N2)C3=CN=C(C=C3C(F)(F)F)N)N4CCOCC4
InChIInChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)
InChIKeyADGGYDAFIHSYFI-UHFFFAOYSA-N
MW411.40 g/mol
LogP1.30
Rot. Bonds3

About Bimiralisib

Bimiralisib (PubChem CID 58507717) has the molecular formula C17H20F3N7O2 and a molecular weight of 411.40 g/mol. Its IUPAC name is 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameBimiralisib
PubChem CID58507717
Molecular FormulaC17H20F3N7O2
Molecular Weight411.40 g/mol
Exact Mass411.16
IUPAC Name5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine
SMILESC1COCCN1C2=NC(=NC(=N2)C3=CN=C(C=C3C(F)(F)F)N)N4CCOCC4
InChIInChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)
InChIKeyADGGYDAFIHSYFI-UHFFFAOYSA-N
XLogP1.30
TPSA103.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms29
Complexity506

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.40
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

Buparlisib
CID 16654980
Pqr620
CID 121334520
(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
6-{2-[6-(Morpholin-4-yl)pyridin-3-yl]ethynyl}pyrimidin-4-amine
CID 23646789
Nicotinaldehyde (4,6-di-4-morpholinyl-1,3,5-triazin-2-yl)hydrazone
CID 9585790
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
1-[4-(4,6-Dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 44513884

Frequently Asked Questions

What is the IUPAC name of Bimiralisib?
The IUPAC name of Bimiralisib (CID 58507717) is 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for Bimiralisib?
The canonical SMILES for Bimiralisib is C1COCCN1C2=NC(=NC(=N2)C3=CN=C(C=C3C(F)(F)F)N)N4CCOCC4.
What is the InChIKey of Bimiralisib?
The InChIKey is ADGGYDAFIHSYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22).
What are the key properties of Bimiralisib?
Bimiralisib has a molecular weight of 411.40 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for Bimiralisib is sourced from PubChem (CID 58507717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).