4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C30H33FN6O2 — CID 170387970

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 170387970) has the molecular formula C30H33FN6O2 and a molecular weight of 528.63 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 170387970
• Molecular Formula: C30H33FN6O2
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.26
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C[C@H]1C[C@@H](COc2nc(N3CC4CCC(C3)N4)c3cnc(-c4cc(O)cc5ccccc45)c(F)c3n2)N(C)C1
• InChI: InChI=1S/C30H33FN6O2/c1-17-9-21(36(2)13-17)16-39-30-34-28-25(29(35-30)37-14-19-7-8-20(15-37)33-19)12-32-27(26(28)31)24-11-22(38)10-18-5-3-4-6-23(18)24/h3-6,10-12,17,19-21,33,38H,7-9,13-16H2,1-2H3/t17-,19?,20?,21-/m0/s1
• InChIKey: YFUVCHRMFRITRN-RLHVNXBHSA-N
• XLogP: 4.35
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 170387970) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C[C@H]1C[C@@H](COc2nc(N3CC4CCC(C3)N4)c3cnc(-c4cc(O)cc5ccccc45)c(F)c3n2)N(C)C1.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is YFUVCHRMFRITRN-RLHVNXBHSA-N. The full InChI is InChI=1S/C30H33FN6O2/c1-17-9-21(36(2)13-17)16-39-30-34-28-25(29(35-30)37-14-19-7-8-20(15-37)33-19)12-32-27(26(28)31)24-11-22(38)10-18-5-3-4-6-23(18)24/h3-6,10-12,17,19-21,33,38H,7-9,13-16H2,1-2H3/t17-,19?,20?,21-/m0/s1.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 528.63 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170387970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).