3-[5-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-3-methyl-2-morpholin-4-ylphenyl]oxolan-3-ol

C28H37N7O4 — CID 166983073

IUPAC3-[5-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-3-methyl-2-morpholin-4-ylphenyl]oxolan-3-ol
SMILESCc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C2(O)CCOC2)c1N1CCOCC1
InChIInChI=1S/C28H37N7O4/c1-19-13-20(14-23(28(36)5-10-38-18-28)25(19)34-8-11-37-12-9-34)24-16-30-26(29)27(32-24)39-22-15-31-35(17-22)21-3-6-33(2)7-4-21/h13-17,21,36H,3-12,18H2,1-2H3,(H2,29,30)
InChIKeyIUPATCZGMGJQEE-UHFFFAOYSA-N
MW535.65 g/mol
LogP2.73
Rot. Bonds6

About 3-[5-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-3-methyl-2-morpholin-4-ylphenyl]oxolan-3-ol

3-[5-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-3-methyl-2-morpholin-4-ylphenyl]oxolan-3-ol (PubChem CID 166983073) has the molecular formula C28H37N7O4 and a molecular weight of 535.65 g/mol. Its IUPAC name is 3-[5-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-3-methyl-2-morpholin-4-ylphenyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[5-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-3-methyl-2-morpholin-4-ylphenyl]oxolan-3-ol
PubChem CID166983073
Molecular FormulaC28H37N7O4
Molecular Weight535.65 g/mol
Exact Mass535.29
IUPAC Name3-[5-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-3-methyl-2-morpholin-4-ylphenyl]oxolan-3-ol
SMILESCc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C2(O)CCOC2)c1N1CCOCC1
InChIInChI=1S/C28H37N7O4/c1-19-13-20(14-23(28(36)5-10-38-18-28)25(19)34-8-11-37-12-9-34)24-16-30-26(29)27(32-24)39-22-15-31-35(17-22)21-3-6-33(2)7-4-21/h13-17,21,36H,3-12,18H2,1-2H3,(H2,29,30)
InChIKeyIUPATCZGMGJQEE-UHFFFAOYSA-N
XLogP2.73
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-3-methyl-2-morpholin-4-ylphenyl]oxolan-3-ol?
The IUPAC name of 3-[5-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-3-methyl-2-morpholin-4-ylphenyl]oxolan-3-ol (CID 166983073) is 3-[5-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-3-methyl-2-morpholin-4-ylphenyl]oxolan-3-ol.
What is the SMILES notation for 3-[5-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-3-methyl-2-morpholin-4-ylphenyl]oxolan-3-ol?
The canonical SMILES for 3-[5-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-3-methyl-2-morpholin-4-ylphenyl]oxolan-3-ol is Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C2(O)CCOC2)c1N1CCOCC1.
What is the InChIKey of 3-[5-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-3-methyl-2-morpholin-4-ylphenyl]oxolan-3-ol?
The InChIKey is IUPATCZGMGJQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O4/c1-19-13-20(14-23(28(36)5-10-38-18-28)25(19)34-8-11-37-12-9-34)24-16-30-26(29)27(32-24)39-22-15-31-35(17-22)21-3-6-33(2)7-4-21/h13-17,21,36H,3-12,18H2,1-2H3,(H2,29,30).
What are the key properties of 3-[5-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-3-methyl-2-morpholin-4-ylphenyl]oxolan-3-ol?
3-[5-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-3-methyl-2-morpholin-4-ylphenyl]oxolan-3-ol has a molecular weight of 535.65 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-3-methyl-2-morpholin-4-ylphenyl]oxolan-3-ol is sourced from PubChem (CID 166983073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).