1-[5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxy-2-methylpropan-1-one

C25H31F2N7O3 — CID 123614083

IUPAC1-[5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxy-2-methylpropan-1-one
SMILESCOC(C)(C)C(=O)N1CC2CC1CN2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CC3CC2C3)n1
InChIInChI=1S/C25H31F2N7O3/c1-25(2,36-3)22(35)33-12-16-7-17(33)11-32(16)20-8-18(14-6-19(37-23(26)27)21(28)29-9-14)30-24(31-20)34-10-13-4-15(34)5-13/h6,8-9,13,15-17,23H,4-5,7,10-12H2,1-3H3,(H2,28,29)
InChIKeyXUBPOZIIUAJVKQ-UHFFFAOYSA-N
MW515.57 g/mol
LogP2.54
Rot. Bonds7

About 1-[5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxy-2-methylpropan-1-one

1-[5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxy-2-methylpropan-1-one (PubChem CID 123614083) has the molecular formula C25H31F2N7O3 and a molecular weight of 515.57 g/mol. Its IUPAC name is 1-[5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxy-2-methylpropan-1-one
PubChem CID123614083
Molecular FormulaC25H31F2N7O3
Molecular Weight515.57 g/mol
Exact Mass515.25
IUPAC Name1-[5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxy-2-methylpropan-1-one
SMILESCOC(C)(C)C(=O)N1CC2CC1CN2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CC3CC2C3)n1
InChIInChI=1S/C25H31F2N7O3/c1-25(2,36-3)22(35)33-12-16-7-17(33)11-32(16)20-8-18(14-6-19(37-23(26)27)21(28)29-9-14)30-24(31-20)34-10-13-4-15(34)5-13/h6,8-9,13,15-17,23H,4-5,7,10-12H2,1-3H3,(H2,28,29)
InChIKeyXUBPOZIIUAJVKQ-UHFFFAOYSA-N
XLogP2.54
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxy-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxy-2-methylpropan-1-one?
The IUPAC name of 1-[5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxy-2-methylpropan-1-one (CID 123614083) is 1-[5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxy-2-methylpropan-1-one?
The canonical SMILES for 1-[5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxy-2-methylpropan-1-one is COC(C)(C)C(=O)N1CC2CC1CN2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CC3CC2C3)n1.
What is the InChIKey of 1-[5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxy-2-methylpropan-1-one?
The InChIKey is XUBPOZIIUAJVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N7O3/c1-25(2,36-3)22(35)33-12-16-7-17(33)11-32(16)20-8-18(14-6-19(37-23(26)27)21(28)29-9-14)30-24(31-20)34-10-13-4-15(34)5-13/h6,8-9,13,15-17,23H,4-5,7,10-12H2,1-3H3,(H2,28,29).
What are the key properties of 1-[5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxy-2-methylpropan-1-one?
1-[5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxy-2-methylpropan-1-one has a molecular weight of 515.57 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxy-2-methylpropan-1-one is sourced from PubChem (CID 123614083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).