5-[(1R)-1-[3-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine

C31H32ClF4N9O3 — CID 172512889

About 5-[(1R)-1-[3-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine

5-[(1R)-1-[3-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine (PubChem CID 172512889) has the molecular formula C31H32ClF4N9O3 and a molecular weight of 690.10 g/mol. Its IUPAC name is 5-[(1R)-1-[3-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-[(1R)-1-[3-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine
• PubChem CID: 172512889
• Molecular Formula: C31H32ClF4N9O3
• Molecular Weight: 690.10 g/mol
• Exact Mass: 689.23
• IUPAC Name: 5-[(1R)-1-[3-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine
• SMILES: Cc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@H]5CC[C@@H]6COCCN65)nc4c2F)N([C@H](C)c2cncnc2N)CCO3)c1C(F)(F)F
• InChI: InChI=1S/C31H32ClF4N9O3/c1-14-9-19(37)41-25(22(14)31(34,35)36)20-23(32)27-21-26(24(20)33)42-30(48-12-17-4-3-16-11-46-7-5-45(16)17)43-29(21)44(6-8-47-27)15(2)18-10-39-13-40-28(18)38/h9-10,13,15-17H,3-8,11-12H2,1-2H3,(H2,37,41)(H2,38,39,40)/t15-,16-,17-/m1/s1
• InChIKey: ACPVKAZAOMHWGB-BRWVUGGUSA-N
• XLogP: 4.97
• TPSA: 150.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.10
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[3-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine?

The IUPAC name of 5-[(1R)-1-[3-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine (CID 172512889) is 5-[(1R)-1-[3-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine.

What is the SMILES notation for 5-[(1R)-1-[3-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine?

The canonical SMILES for 5-[(1R)-1-[3-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine is Cc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@H]5CC[C@@H]6COCCN65)nc4c2F)N([C@H](C)c2cncnc2N)CCO3)c1C(F)(F)F.

What is the InChIKey of 5-[(1R)-1-[3-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine?

The InChIKey is ACPVKAZAOMHWGB-BRWVUGGUSA-N. The full InChI is InChI=1S/C31H32ClF4N9O3/c1-14-9-19(37)41-25(22(14)31(34,35)36)20-23(32)27-21-26(24(20)33)42-30(48-12-17-4-3-16-11-46-7-5-45(16)17)43-29(21)44(6-8-47-27)15(2)18-10-39-13-40-28(18)38/h9-10,13,15-17H,3-8,11-12H2,1-2H3,(H2,37,41)(H2,38,39,40)/t15-,16-,17-/m1/s1.

What are the key properties of 5-[(1R)-1-[3-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine?

5-[(1R)-1-[3-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine has a molecular weight of 690.10 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-[3-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 172512889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).