4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyrimidin-2-amine

C28H30F6N8O — CID 171769901

About 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyrimidin-2-amine

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 171769901) has the molecular formula C28H30F6N8O and a molecular weight of 608.59 g/mol. Its IUPAC name is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 171769901
• Molecular Formula: C28H30F6N8O
• Molecular Weight: 608.59 g/mol
• Exact Mass: 608.24
• IUPAC Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: Cc1nc(N)nc(-c2c(F)cc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C28H30F6N8O/c1-13-20(28(32,33)34)23(38-25(35)36-13)19-18(30)7-17-22(21(19)31)39-26(40-24(17)41-10-15-3-4-16(11-41)37-15)43-12-27-5-2-6-42(27)9-14(29)8-27/h7,14-16,37H,2-6,8-12H2,1H3,(H2,35,36,38)/t14-,15-,16+,27+/m1/s1
• InChIKey: SBQCELXYUMFPTM-FPZCKCJNSA-N
• XLogP: 4.17
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.59
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyrimidin-2-amine (CID 171769901) is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nc(N)nc(-c2c(F)cc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F.

What is the InChIKey of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is SBQCELXYUMFPTM-FPZCKCJNSA-N. The full InChI is InChI=1S/C28H30F6N8O/c1-13-20(28(32,33)34)23(38-25(35)36-13)19-18(30)7-17-22(21(19)31)39-26(40-24(17)41-10-15-3-4-16(11-41)37-15)43-12-27-5-2-6-42(27)9-14(29)8-27/h7,14-16,37H,2-6,8-12H2,1H3,(H2,35,36,38)/t14-,15-,16+,27+/m1/s1.

What are the key properties of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyrimidin-2-amine?

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 608.59 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 171769901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).