N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-4-[(3R)-3-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidin-2-amine

C30H41N7O3 — CID 156540969

About N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-4-[(3R)-3-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidin-2-amine

N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-4-[(3R)-3-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidin-2-amine (PubChem CID 156540969) has the molecular formula C30H41N7O3 and a molecular weight of 547.70 g/mol. Its IUPAC name is N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-4-[(3R)-3-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-4-[(3R)-3-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidin-2-amine
• PubChem CID: 156540969
• Molecular Formula: C30H41N7O3
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.33
• IUPAC Name: N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-4-[(3R)-3-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidin-2-amine
• SMILES: CCOc1ccccc1O[C@@H]1CCCN(c2cncc(Nc3nccc(N4CCC[C@@H](OC(C)(C)C)C4)n3)n2)C1
• InChI: InChI=1S/C30H41N7O3/c1-5-38-24-12-6-7-13-25(24)39-22-10-8-17-37(20-22)28-19-31-18-26(33-28)34-29-32-15-14-27(35-29)36-16-9-11-23(21-36)40-30(2,3)4/h6-7,12-15,18-19,22-23H,5,8-11,16-17,20-21H2,1-4H3,(H,32,33,34,35)/t22-,23-/m1/s1
• InChIKey: OTXLSLFKXLNYOV-DHIUTWEWSA-N
• XLogP: 5.24
• TPSA: 97.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-4-[(3R)-3-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidin-2-amine?

The IUPAC name of N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-4-[(3R)-3-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidin-2-amine (CID 156540969) is N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-4-[(3R)-3-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidin-2-amine.

What is the SMILES notation for N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-4-[(3R)-3-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidin-2-amine?

The canonical SMILES for N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-4-[(3R)-3-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidin-2-amine is CCOc1ccccc1O[C@@H]1CCCN(c2cncc(Nc3nccc(N4CCC[C@@H](OC(C)(C)C)C4)n3)n2)C1.

What is the InChIKey of N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-4-[(3R)-3-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidin-2-amine?

The InChIKey is OTXLSLFKXLNYOV-DHIUTWEWSA-N. The full InChI is InChI=1S/C30H41N7O3/c1-5-38-24-12-6-7-13-25(24)39-22-10-8-17-37(20-22)28-19-31-18-26(33-28)34-29-32-15-14-27(35-29)36-16-9-11-23(21-36)40-30(2,3)4/h6-7,12-15,18-19,22-23H,5,8-11,16-17,20-21H2,1-4H3,(H,32,33,34,35)/t22-,23-/m1/s1.

What are the key properties of N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-4-[(3R)-3-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidin-2-amine?

N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-4-[(3R)-3-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidin-2-amine has a molecular weight of 547.70 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-4-[(3R)-3-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 156540969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).