(3R)-3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-[(3S)-3-methylmorpholin-4-yl]phenyl]oxolan-3-ol

C28H37N7O4 — CID 172675470

About (3R)-3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-[(3S)-3-methylmorpholin-4-yl]phenyl]oxolan-3-ol

(3R)-3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-[(3S)-3-methylmorpholin-4-yl]phenyl]oxolan-3-ol (PubChem CID 172675470) has the molecular formula C28H37N7O4 and a molecular weight of 535.65 g/mol. Its IUPAC name is (3R)-3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-[(3S)-3-methylmorpholin-4-yl]phenyl]oxolan-3-ol.

Molecular Properties

• Compound Name: (3R)-3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-[(3S)-3-methylmorpholin-4-yl]phenyl]oxolan-3-ol
• PubChem CID: 172675470
• Molecular Formula: C28H37N7O4
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.29
• IUPAC Name: (3R)-3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-[(3S)-3-methylmorpholin-4-yl]phenyl]oxolan-3-ol
• SMILES: C[C@H]1COCCN1c1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc([C@]2(O)CCOC2)c1
• InChI: InChI=1S/C28H37N7O4/c1-19-17-37-10-8-34(19)23-12-20(11-21(13-23)28(36)5-9-38-18-28)25-15-30-26(29)27(32-25)39-24-14-31-35(16-24)22-3-6-33(2)7-4-22/h11-16,19,22,36H,3-10,17-18H2,1-2H3,(H2,29,30)/t19-,28-/m0/s1
• InChIKey: OBJYDWNSIVRUSW-VKGTZQKMSA-N
• XLogP: 2.81
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-[(3S)-3-methylmorpholin-4-yl]phenyl]oxolan-3-ol?

The IUPAC name of (3R)-3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-[(3S)-3-methylmorpholin-4-yl]phenyl]oxolan-3-ol (CID 172675470) is (3R)-3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-[(3S)-3-methylmorpholin-4-yl]phenyl]oxolan-3-ol.

What is the SMILES notation for (3R)-3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-[(3S)-3-methylmorpholin-4-yl]phenyl]oxolan-3-ol?

The canonical SMILES for (3R)-3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-[(3S)-3-methylmorpholin-4-yl]phenyl]oxolan-3-ol is C[C@H]1COCCN1c1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc([C@]2(O)CCOC2)c1.

What is the InChIKey of (3R)-3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-[(3S)-3-methylmorpholin-4-yl]phenyl]oxolan-3-ol?

The InChIKey is OBJYDWNSIVRUSW-VKGTZQKMSA-N. The full InChI is InChI=1S/C28H37N7O4/c1-19-17-37-10-8-34(19)23-12-20(11-21(13-23)28(36)5-9-38-18-28)25-15-30-26(29)27(32-25)39-24-14-31-35(16-24)22-3-6-33(2)7-4-22/h11-16,19,22,36H,3-10,17-18H2,1-2H3,(H2,29,30)/t19-,28-/m0/s1.

What are the key properties of (3R)-3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-[(3S)-3-methylmorpholin-4-yl]phenyl]oxolan-3-ol?

(3R)-3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-[(3S)-3-methylmorpholin-4-yl]phenyl]oxolan-3-ol has a molecular weight of 535.65 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-[(3S)-3-methylmorpholin-4-yl]phenyl]oxolan-3-ol is sourced from PubChem (CID 172675470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).