6-benzyl-3-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine

C29H36FN5O2 — CID 118159184

About 6-benzyl-3-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine

6-benzyl-3-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine (PubChem CID 118159184) has the molecular formula C29H36FN5O2 and a molecular weight of 505.64 g/mol. Its IUPAC name is 6-benzyl-3-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine.

Molecular Properties

• Compound Name: 6-benzyl-3-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine
• PubChem CID: 118159184
• Molecular Formula: C29H36FN5O2
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.29
• IUPAC Name: 6-benzyl-3-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine
• SMILES: COc1ccc(OC2CCN(c3nc4c(nc3NC(C)C)CCN(Cc3ccccc3)C4)CC2)c(F)c1
• InChI: InChI=1S/C29H36FN5O2/c1-20(2)31-28-29(33-26-19-34(14-13-25(26)32-28)18-21-7-5-4-6-8-21)35-15-11-22(12-16-35)37-27-10-9-23(36-3)17-24(27)30/h4-10,17,20,22H,11-16,18-19H2,1-3H3,(H,31,32)
• InChIKey: WCXAIPFHWBFZJT-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 62.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine?

The IUPAC name of 6-benzyl-3-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine (CID 118159184) is 6-benzyl-3-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine.

What is the SMILES notation for 6-benzyl-3-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine?

The canonical SMILES for 6-benzyl-3-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine is COc1ccc(OC2CCN(c3nc4c(nc3NC(C)C)CCN(Cc3ccccc3)C4)CC2)c(F)c1.

What is the InChIKey of 6-benzyl-3-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine?

The InChIKey is WCXAIPFHWBFZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O2/c1-20(2)31-28-29(33-26-19-34(14-13-25(26)32-28)18-21-7-5-4-6-8-21)35-15-11-22(12-16-35)37-27-10-9-23(36-3)17-24(27)30/h4-10,17,20,22H,11-16,18-19H2,1-3H3,(H,31,32).

What are the key properties of 6-benzyl-3-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine?

6-benzyl-3-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine has a molecular weight of 505.64 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-3-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine is sourced from PubChem (CID 118159184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).