3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R,8R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-1-methylpyrrolo[3,2-b]pyridin-5-amine

C32H38ClFN8O2 — CID 166535723

About 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R,8R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-1-methylpyrrolo[3,2-b]pyridin-5-amine

3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R,8R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-1-methylpyrrolo[3,2-b]pyridin-5-amine (PubChem CID 166535723) has the molecular formula C32H38ClFN8O2 and a molecular weight of 621.16 g/mol. Its IUPAC name is 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R,8R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-1-methylpyrrolo[3,2-b]pyridin-5-amine.

Molecular Properties

• Compound Name: 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R,8R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-1-methylpyrrolo[3,2-b]pyridin-5-amine
• PubChem CID: 166535723
• Molecular Formula: C32H38ClFN8O2
• Molecular Weight: 621.16 g/mol
• Exact Mass: 620.28
• IUPAC Name: 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R,8R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-1-methylpyrrolo[3,2-b]pyridin-5-amine
• SMILES: COC[C@H]1CC[C@@]2(COc3nc(N4CC5CCC(C4)N5)c4cc(Cl)c(-c5cn(C)c6ccc(N)nc56)c(F)c4n3)CCCN12
• InChI: InChI=1S/C32H38ClFN8O2/c1-40-15-22(28-24(40)6-7-25(35)37-28)26-23(33)12-21-29(27(26)34)38-31(39-30(21)41-13-18-4-5-19(14-41)36-18)44-17-32-9-3-11-42(32)20(8-10-32)16-43-2/h6-7,12,15,18-20,36H,3-5,8-11,13-14,16-17H2,1-2H3,(H2,35,37)/t18?,19?,20-,32-/m1/s1
• InChIKey: UZAFKNBUTCMOGY-NZIRTYLZSA-N
• XLogP: 4.52
• TPSA: 106.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.16
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R,8R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-1-methylpyrrolo[3,2-b]pyridin-5-amine?

The IUPAC name of 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R,8R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-1-methylpyrrolo[3,2-b]pyridin-5-amine (CID 166535723) is 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R,8R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-1-methylpyrrolo[3,2-b]pyridin-5-amine.

What is the SMILES notation for 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R,8R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-1-methylpyrrolo[3,2-b]pyridin-5-amine?

The canonical SMILES for 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R,8R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-1-methylpyrrolo[3,2-b]pyridin-5-amine is COC[C@H]1CC[C@@]2(COc3nc(N4CC5CCC(C4)N5)c4cc(Cl)c(-c5cn(C)c6ccc(N)nc56)c(F)c4n3)CCCN12.

What is the InChIKey of 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R,8R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-1-methylpyrrolo[3,2-b]pyridin-5-amine?

The InChIKey is UZAFKNBUTCMOGY-NZIRTYLZSA-N. The full InChI is InChI=1S/C32H38ClFN8O2/c1-40-15-22(28-24(40)6-7-25(35)37-28)26-23(33)12-21-29(27(26)34)38-31(39-30(21)41-13-18-4-5-19(14-41)36-18)44-17-32-9-3-11-42(32)20(8-10-32)16-43-2/h6-7,12,15,18-20,36H,3-5,8-11,13-14,16-17H2,1-2H3,(H2,35,37)/t18?,19?,20-,32-/m1/s1.

What are the key properties of 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R,8R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-1-methylpyrrolo[3,2-b]pyridin-5-amine?

3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R,8R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-1-methylpyrrolo[3,2-b]pyridin-5-amine has a molecular weight of 621.16 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R,8R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-1-methylpyrrolo[3,2-b]pyridin-5-amine is sourced from PubChem (CID 166535723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).