1-[(3R)-3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine

C60H58F2N14O5 — CID 158495309

IUPAC1-[(3R)-3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine
SMILESCC(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4cc(F)cc(OCc5cnc(C)nc5)c4)cc3)c3c(N)nccn23)C1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc([C@@H]5CCCNC5)n5ccnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C31H30FN7O3.C29H28FN7O2/c1-19-35-15-21(16-36-19)18-41-26-12-24(32)13-27(14-26)42-25-7-5-22(6-8-25)28-29-30(33)34-9-11-39(29)31(37-28)23-4-3-10-38(17-23)20(2)40;1-18-34-14-19(15-35-18)17-38-24-11-22(30)12-25(13-24)39-23-6-4-20(5-7-23)26-27-28(31)33-9-10-37(27)29(36-26)21-3-2-8-32-16-21/h5-9,11-16,23H,3-4,10,17-18H2,1-2H3,(H2,33,34);4-7,9-15,21,32H,2-3,8,16-17H2,1H3,(H2,31,33)/t23-;21-/m11/s1
InChIKeyHJFBJNHFNRLRTD-PEGWUGDUSA-N
MW1093.21 g/mol
LogP10.37
Rot. Bonds14

About 1-[(3R)-3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine

1-[(3R)-3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine (PubChem CID 158495309) has the molecular formula C60H58F2N14O5 and a molecular weight of 1093.21 g/mol. Its IUPAC name is 1-[(3R)-3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name1-[(3R)-3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine
PubChem CID158495309
Molecular FormulaC60H58F2N14O5
Molecular Weight1093.21 g/mol
Exact Mass1092.47
IUPAC Name1-[(3R)-3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine
SMILESCC(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4cc(F)cc(OCc5cnc(C)nc5)c4)cc3)c3c(N)nccn23)C1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc([C@@H]5CCCNC5)n5ccnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C31H30FN7O3.C29H28FN7O2/c1-19-35-15-21(16-36-19)18-41-26-12-24(32)13-27(14-26)42-25-7-5-22(6-8-25)28-29-30(33)34-9-11-39(29)31(37-28)23-4-3-10-38(17-23)20(2)40;1-18-34-14-19(15-35-18)17-38-24-11-22(30)12-25(13-24)39-23-6-4-20(5-7-23)26-27-28(31)33-9-10-37(27)29(36-26)21-3-2-8-32-16-21/h5-9,11-16,23H,3-4,10,17-18H2,1-2H3,(H2,33,34);4-7,9-15,21,32H,2-3,8,16-17H2,1H3,(H2,31,33)/t23-;21-/m11/s1
InChIKeyHJFBJNHFNRLRTD-PEGWUGDUSA-N
XLogP10.37
TPSA233.24 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.21
LogP ≤ 510.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 1-[(3R)-3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 1-[(3R)-3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine (CID 158495309) is 1-[(3R)-3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 1-[(3R)-3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 1-[(3R)-3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine is CC(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4cc(F)cc(OCc5cnc(C)nc5)c4)cc3)c3c(N)nccn23)C1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc([C@@H]5CCCNC5)n5ccnc(N)c45)cc3)c2)cn1.
What is the InChIKey of 1-[(3R)-3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is HJFBJNHFNRLRTD-PEGWUGDUSA-N. The full InChI is InChI=1S/C31H30FN7O3.C29H28FN7O2/c1-19-35-15-21(16-36-19)18-41-26-12-24(32)13-27(14-26)42-25-7-5-22(6-8-25)28-29-30(33)34-9-11-39(29)31(37-28)23-4-3-10-38(17-23)20(2)40;1-18-34-14-19(15-35-18)17-38-24-11-22(30)12-25(13-24)39-23-6-4-20(5-7-23)26-27-28(31)33-9-10-37(27)29(36-26)21-3-2-8-32-16-21/h5-9,11-16,23H,3-4,10,17-18H2,1-2H3,(H2,33,34);4-7,9-15,21,32H,2-3,8,16-17H2,1H3,(H2,31,33)/t23-;21-/m11/s1.
What are the key properties of 1-[(3R)-3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine?
1-[(3R)-3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 1093.21 g/mol, XLogP of 10.37, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 158495309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).