4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine

C29H31F3N8O3 — CID 167026903

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine

4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine (PubChem CID 167026903) has the molecular formula C29H31F3N8O3 and a molecular weight of 596.61 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine
• PubChem CID: 167026903
• Molecular Formula: C29H31F3N8O3
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.25
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine
• SMILES: COc1nc2c(N3C4CCC3CNC4)nc(OCC34CCCN3C[C@H](F)C4)nc2c(F)c1-c1ccc(F)c2oc(N)nc12
• InChI: InChI=1S/C29H31F3N8O3/c1-41-26-19(17-5-6-18(31)24-21(17)36-27(33)43-24)20(32)22-23(35-26)25(40-15-3-4-16(40)11-34-10-15)38-28(37-22)42-13-29-7-2-8-39(29)12-14(30)9-29/h5-6,14-16,34H,2-4,7-13H2,1H3,(H2,33,36)/t14-,15?,16?,29?/m1/s1
• InChIKey: VGIOWHUUUKWRFL-HHNNWSSPSA-N
• XLogP: 3.60
• TPSA: 127.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine (CID 167026903) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine is COc1nc2c(N3C4CCC3CNC4)nc(OCC34CCCN3C[C@H](F)C4)nc2c(F)c1-c1ccc(F)c2oc(N)nc12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine?

The InChIKey is VGIOWHUUUKWRFL-HHNNWSSPSA-N. The full InChI is InChI=1S/C29H31F3N8O3/c1-41-26-19(17-5-6-18(31)24-21(17)36-27(33)43-24)20(32)22-23(35-26)25(40-15-3-4-16(40)11-34-10-15)38-28(37-22)42-13-29-7-2-8-39(29)12-14(30)9-29/h5-6,14-16,34H,2-4,7-13H2,1H3,(H2,33,36)/t14-,15?,16?,29?/m1/s1.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine?

4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine has a molecular weight of 596.61 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 167026903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).