1-[(1S,5R)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanol

C22H26F2N6O2 — CID 144739879

IUPAC1-[(1S,5R)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanol
SMILESCC(O)N1C[C@@H]2C(c3cc(-c4cnc(N)c(OC(F)F)c4)nc(N4CC5CC4C5)n3)[C@@H]2C1
InChIInChI=1S/C22H26F2N6O2/c1-10(31)29-8-14-15(9-29)19(14)17-5-16(12-4-18(32-21(23)24)20(25)26-6-12)27-22(28-17)30-7-11-2-13(30)3-11/h4-6,10-11,13-15,19,21,31H,2-3,7-9H2,1H3,(H2,25,26)/t10?,11?,13?,14-,15+,19?
InChIKeyKHQMZHZQJHHVIB-IWIDYKPKSA-N
MW444.49 g/mol
LogP2.30
Rot. Bonds6

About 1-[(1S,5R)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanol

1-[(1S,5R)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanol (PubChem CID 144739879) has the molecular formula C22H26F2N6O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 1-[(1S,5R)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanol.

Molecular Properties

Compound Name1-[(1S,5R)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanol
PubChem CID144739879
Molecular FormulaC22H26F2N6O2
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC Name1-[(1S,5R)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanol
SMILESCC(O)N1C[C@@H]2C(c3cc(-c4cnc(N)c(OC(F)F)c4)nc(N4CC5CC4C5)n3)[C@@H]2C1
InChIInChI=1S/C22H26F2N6O2/c1-10(31)29-8-14-15(9-29)19(14)17-5-16(12-4-18(32-21(23)24)20(25)26-6-12)27-22(28-17)30-7-11-2-13(30)3-11/h4-6,10-11,13-15,19,21,31H,2-3,7-9H2,1H3,(H2,25,26)/t10?,11?,13?,14-,15+,19?
InChIKeyKHQMZHZQJHHVIB-IWIDYKPKSA-N
XLogP2.30
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(1S,5R)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanol?
The IUPAC name of 1-[(1S,5R)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanol (CID 144739879) is 1-[(1S,5R)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanol.
What is the SMILES notation for 1-[(1S,5R)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanol?
The canonical SMILES for 1-[(1S,5R)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanol is CC(O)N1C[C@@H]2C(c3cc(-c4cnc(N)c(OC(F)F)c4)nc(N4CC5CC4C5)n3)[C@@H]2C1.
What is the InChIKey of 1-[(1S,5R)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanol?
The InChIKey is KHQMZHZQJHHVIB-IWIDYKPKSA-N. The full InChI is InChI=1S/C22H26F2N6O2/c1-10(31)29-8-14-15(9-29)19(14)17-5-16(12-4-18(32-21(23)24)20(25)26-6-12)27-22(28-17)30-7-11-2-13(30)3-11/h4-6,10-11,13-15,19,21,31H,2-3,7-9H2,1H3,(H2,25,26)/t10?,11?,13?,14-,15+,19?.
What are the key properties of 1-[(1S,5R)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanol?
1-[(1S,5R)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanol has a molecular weight of 444.49 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanol is sourced from PubChem (CID 144739879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).