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

C28H29F6N7O — CID 166069123

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

2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-3,4,5,6-tetrafluoroaniline (PubChem CID 166069123) has the molecular formula C28H29F6N7O and a molecular weight of 593.58 g/mol. Its IUPAC name is 2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-3,4,5,6-tetrafluoroaniline.

Molecular Properties

• Compound Name: 2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-3,4,5,6-tetrafluoroaniline
• PubChem CID: 166069123
• Molecular Formula: C28H29F6N7O
• Molecular Weight: 593.58 g/mol
• Exact Mass: 593.23
• IUPAC Name: 2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-3,4,5,6-tetrafluoroaniline
• SMILES: Cc1nc(-c2c(N)c(F)c(F)c(F)c2F)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3C[C@H]4CC[C@@H](C3)N4)c12
• InChI: InChI=1S/C28H29F6N7O/c1-12-16-24(22(34)25(36-12)17-18(30)19(31)20(32)21(33)23(17)35)38-27(39-26(16)40-9-14-3-4-15(10-40)37-14)42-11-28-5-2-6-41(28)8-13(29)7-28/h13-15,37H,2-11,35H2,1H3/t13-,14-,15+,28+/m1/s1
• InChIKey: LSGDORISKIMERZ-WFJGIPBCSA-N
• XLogP: 4.17
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.58
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-3,4,5,6-tetrafluoroaniline (CID 166069123) is 2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-3,4,5,6-tetrafluoroaniline.

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

The canonical SMILES for 2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-3,4,5,6-tetrafluoroaniline is Cc1nc(-c2c(N)c(F)c(F)c(F)c2F)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3C[C@H]4CC[C@@H](C3)N4)c12.

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

The InChIKey is LSGDORISKIMERZ-WFJGIPBCSA-N. The full InChI is InChI=1S/C28H29F6N7O/c1-12-16-24(22(34)25(36-12)17-18(30)19(31)20(32)21(33)23(17)35)38-27(39-26(16)40-9-14-3-4-15(10-40)37-14)42-11-28-5-2-6-41(28)8-13(29)7-28/h13-15,37H,2-11,35H2,1H3/t13-,14-,15+,28+/m1/s1.

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

2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-3,4,5,6-tetrafluoroaniline has a molecular weight of 593.58 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-3,4,5,6-tetrafluoroaniline is sourced from PubChem (CID 166069123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).