bis(5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(1-phenylethoxy)pyridin-2-amine);3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine

C69H74F4N16O6 — CID 161017200

About bis(5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(1-phenylethoxy)pyridin-2-amine);3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine

bis(5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(1-phenylethoxy)pyridin-2-amine);3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine (PubChem CID 161017200) has the molecular formula C69H74F4N16O6 and a molecular weight of 1299.45 g/mol. Its IUPAC name is bis(5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(1-phenylethoxy)pyridin-2-amine);3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: bis(5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(1-phenylethoxy)pyridin-2-amine);3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine
• PubChem CID: 161017200
• Molecular Formula: C69H74F4N16O6
• Molecular Weight: 1299.45 g/mol
• Exact Mass: 1298.59
• IUPAC Name: bis(5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(1-phenylethoxy)pyridin-2-amine);3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine
• SMILES: CC(Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccccc1.CC(Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccccc1.Nc1ncc(-c2cc(N3CC4CC(C3)O4)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
• InChI: InChI=1S/2C25H27N5O2.C19H20F4N6O2/c2*1-15(16-5-3-2-4-6-16)32-22-9-18(12-27-24(22)26)21-11-23(29-25(28-21)17-7-8-17)30-13-20-10-19(30)14-31-20;20-17(21)31-14-3-10(6-25-16(14)24)13-5-15(29-7-11-4-12(8-29)30-11)27-18(26-13)28-2-1-19(22,23)9-28/h2*2-6,9,11-12,15,17,19-20H,7-8,10,13-14H2,1H3,(H2,26,27);3,5-6,11-12,17H,1-2,4,7-9H2,(H2,24,25)/t2*15?,19-,20-;/m00./s1
• InChIKey: TXWODWABFNPBKG-UOQDSJDXSA-N
• XLogP: 10.78
• TPSA: 262.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1299.45
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of bis(5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(1-phenylethoxy)pyridin-2-amine);3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine?

The IUPAC name of bis(5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(1-phenylethoxy)pyridin-2-amine);3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine (CID 161017200) is bis(5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(1-phenylethoxy)pyridin-2-amine);3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine.

What is the SMILES notation for bis(5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(1-phenylethoxy)pyridin-2-amine);3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine?

The canonical SMILES for bis(5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(1-phenylethoxy)pyridin-2-amine);3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine is CC(Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccccc1.CC(Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccccc1.Nc1ncc(-c2cc(N3CC4CC(C3)O4)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F.

What is the InChIKey of bis(5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(1-phenylethoxy)pyridin-2-amine);3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine?

The InChIKey is TXWODWABFNPBKG-UOQDSJDXSA-N. The full InChI is InChI=1S/2C25H27N5O2.C19H20F4N6O2/c2*1-15(16-5-3-2-4-6-16)32-22-9-18(12-27-24(22)26)21-11-23(29-25(28-21)17-7-8-17)30-13-20-10-19(30)14-31-20;20-17(21)31-14-3-10(6-25-16(14)24)13-5-15(29-7-11-4-12(8-29)30-11)27-18(26-13)28-2-1-19(22,23)9-28/h2*2-6,9,11-12,15,17,19-20H,7-8,10,13-14H2,1H3,(H2,26,27);3,5-6,11-12,17H,1-2,4,7-9H2,(H2,24,25)/t2*15?,19-,20-;/m00./s1.

What are the key properties of bis(5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(1-phenylethoxy)pyridin-2-amine);3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine?

bis(5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(1-phenylethoxy)pyridin-2-amine);3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine has a molecular weight of 1299.45 g/mol, XLogP of 10.78, 17 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(1-phenylethoxy)pyridin-2-amine);3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 161017200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).