4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C35H37F3N6O2 — CID 176883224

About 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 176883224) has the molecular formula C35H37F3N6O2 and a molecular weight of 630.72 g/mol. Its IUPAC name is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 176883224
• Molecular Formula: C35H37F3N6O2
• Molecular Weight: 630.72 g/mol
• Exact Mass: 630.29
• IUPAC Name: 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(C)c4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@]5(C)CN(C)CC[C@@H]5CF)nc4c3F)c12
• InChI: InChI=1S/C35H37F3N6O2/c1-5-25-27(37)9-6-20-12-24(45)13-26(29(20)25)31-30(38)32-28(19(2)39-31)33(44-15-22-7-8-23(16-44)40-22)42-34(41-32)46-18-35(3)17-43(4)11-10-21(35)14-36/h1,6,9,12-13,21-23,40,45H,7-8,10-11,14-18H2,2-4H3/t21-,22-,23+,35+/m1/s1
• InChIKey: GYSURWHDNKLVAY-BEOMGMIOSA-N
• XLogP: 5.37
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.72
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 176883224) is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

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

The canonical SMILES for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(C)c4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@]5(C)CN(C)CC[C@@H]5CF)nc4c3F)c12.

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

The InChIKey is GYSURWHDNKLVAY-BEOMGMIOSA-N. The full InChI is InChI=1S/C35H37F3N6O2/c1-5-25-27(37)9-6-20-12-24(45)13-26(29(20)25)31-30(38)32-28(19(2)39-31)33(44-15-22-7-8-23(16-44)40-22)42-34(41-32)46-18-35(3)17-43(4)11-10-21(35)14-36/h1,6,9,12-13,21-23,40,45H,7-8,10-11,14-18H2,2-4H3/t21-,22-,23+,35+/m1/s1.

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

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 630.72 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 176883224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).