4-(difluoromethyl)-5-[2-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]pyridin-2-amine

C20H24F2N6O2 — CID 121334415

IUPAC4-(difluoromethyl)-5-[2-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]pyridin-2-amine
SMILESNc1cc(C(F)F)c(-c2cc(N3C4CCC3COC4)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C20H24F2N6O2/c21-19(22)14-7-17(23)24-9-15(14)16-8-18(28-12-1-2-13(28)11-30-10-12)26-20(25-16)27-3-5-29-6-4-27/h7-9,12-13,19H,1-6,10-11H2,(H2,23,24)
InChIKeyQLSQNUDJHLIFPF-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.26
Rot. Bonds4

About 4-(difluoromethyl)-5-[2-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]pyridin-2-amine

4-(difluoromethyl)-5-[2-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]pyridin-2-amine (PubChem CID 121334415) has the molecular formula C20H24F2N6O2 and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-(difluoromethyl)-5-[2-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-(difluoromethyl)-5-[2-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]pyridin-2-amine
PubChem CID121334415
Molecular FormulaC20H24F2N6O2
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Name4-(difluoromethyl)-5-[2-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]pyridin-2-amine
SMILESNc1cc(C(F)F)c(-c2cc(N3C4CCC3COC4)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C20H24F2N6O2/c21-19(22)14-7-17(23)24-9-15(14)16-8-18(28-12-1-2-13(28)11-30-10-12)26-20(25-16)27-3-5-29-6-4-27/h7-9,12-13,19H,1-6,10-11H2,(H2,23,24)
InChIKeyQLSQNUDJHLIFPF-UHFFFAOYSA-N
XLogP2.26
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-5-[2-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]pyridin-2-amine?
The IUPAC name of 4-(difluoromethyl)-5-[2-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]pyridin-2-amine (CID 121334415) is 4-(difluoromethyl)-5-[2-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]pyridin-2-amine.
What is the SMILES notation for 4-(difluoromethyl)-5-[2-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]pyridin-2-amine?
The canonical SMILES for 4-(difluoromethyl)-5-[2-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]pyridin-2-amine is Nc1cc(C(F)F)c(-c2cc(N3C4CCC3COC4)nc(N3CCOCC3)n2)cn1.
What is the InChIKey of 4-(difluoromethyl)-5-[2-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]pyridin-2-amine?
The InChIKey is QLSQNUDJHLIFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6O2/c21-19(22)14-7-17(23)24-9-15(14)16-8-18(28-12-1-2-13(28)11-30-10-12)26-20(25-16)27-3-5-29-6-4-27/h7-9,12-13,19H,1-6,10-11H2,(H2,23,24).
What are the key properties of 4-(difluoromethyl)-5-[2-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]pyridin-2-amine?
4-(difluoromethyl)-5-[2-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]pyridin-2-amine has a molecular weight of 418.45 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-5-[2-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 121334415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).