tert-butyl 4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-piperidin-4-ylimidazo[1,5-a]pyrazin-8-amine

C63H64F2N14O6 — CID 161439879

IUPACtert-butyl 4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-piperidin-4-ylimidazo[1,5-a]pyrazin-8-amine
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(C5CCN(C(=O)OC(C)(C)C)CC5)n5ccnc(N)c45)cc3)c2)cn1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(C5CCNCC5)n5ccnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C34H36FN7O4.C29H28FN7O2/c1-21-38-18-22(19-39-21)20-44-27-15-25(35)16-28(17-27)45-26-7-5-23(6-8-26)29-30-31(36)37-11-14-42(30)32(40-29)24-9-12-41(13-10-24)33(43)46-34(2,3)4;1-18-34-15-19(16-35-18)17-38-24-12-22(30)13-25(14-24)39-23-4-2-20(3-5-23)26-27-28(31)33-10-11-37(27)29(36-26)21-6-8-32-9-7-21/h5-8,11,14-19,24H,9-10,12-13,20H2,1-4H3,(H2,36,37);2-5,10-16,21,32H,6-9,17H2,1H3,(H2,31,33)
InChIKeyVZDAAOPBOLUPFU-UHFFFAOYSA-N
MW1151.29 g/mol
LogP11.76
Rot. Bonds14

About tert-butyl 4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-piperidin-4-ylimidazo[1,5-a]pyrazin-8-amine

tert-butyl 4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-piperidin-4-ylimidazo[1,5-a]pyrazin-8-amine (PubChem CID 161439879) has the molecular formula C63H64F2N14O6 and a molecular weight of 1151.29 g/mol. Its IUPAC name is tert-butyl 4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-piperidin-4-ylimidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Nametert-butyl 4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-piperidin-4-ylimidazo[1,5-a]pyrazin-8-amine
PubChem CID161439879
Molecular FormulaC63H64F2N14O6
Molecular Weight1151.29 g/mol
Exact Mass1150.51
IUPAC Nametert-butyl 4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-piperidin-4-ylimidazo[1,5-a]pyrazin-8-amine
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(C5CCN(C(=O)OC(C)(C)C)CC5)n5ccnc(N)c45)cc3)c2)cn1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(C5CCNCC5)n5ccnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C34H36FN7O4.C29H28FN7O2/c1-21-38-18-22(19-39-21)20-44-27-15-25(35)16-28(17-27)45-26-7-5-23(6-8-26)29-30-31(36)37-11-14-42(30)32(40-29)24-9-12-41(13-10-24)33(43)46-34(2,3)4;1-18-34-15-19(16-35-18)17-38-24-12-22(30)13-25(14-24)39-23-4-2-20(3-5-23)26-27-28(31)33-10-11-37(27)29(36-26)21-6-8-32-9-7-21/h5-8,11,14-19,24H,9-10,12-13,20H2,1-4H3,(H2,36,37);2-5,10-16,21,32H,6-9,17H2,1H3,(H2,31,33)
InChIKeyVZDAAOPBOLUPFU-UHFFFAOYSA-N
XLogP11.76
TPSA242.47 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.29
LogP ≤ 511.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-piperidin-4-ylimidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of tert-butyl 4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-piperidin-4-ylimidazo[1,5-a]pyrazin-8-amine (CID 161439879) is tert-butyl 4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-piperidin-4-ylimidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for tert-butyl 4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-piperidin-4-ylimidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for tert-butyl 4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-piperidin-4-ylimidazo[1,5-a]pyrazin-8-amine is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(C5CCN(C(=O)OC(C)(C)C)CC5)n5ccnc(N)c45)cc3)c2)cn1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(C5CCNCC5)n5ccnc(N)c45)cc3)c2)cn1.
What is the InChIKey of tert-butyl 4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-piperidin-4-ylimidazo[1,5-a]pyrazin-8-amine?
The InChIKey is VZDAAOPBOLUPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN7O4.C29H28FN7O2/c1-21-38-18-22(19-39-21)20-44-27-15-25(35)16-28(17-27)45-26-7-5-23(6-8-26)29-30-31(36)37-11-14-42(30)32(40-29)24-9-12-41(13-10-24)33(43)46-34(2,3)4;1-18-34-15-19(16-35-18)17-38-24-12-22(30)13-25(14-24)39-23-4-2-20(3-5-23)26-27-28(31)33-10-11-37(27)29(36-26)21-6-8-32-9-7-21/h5-8,11,14-19,24H,9-10,12-13,20H2,1-4H3,(H2,36,37);2-5,10-16,21,32H,6-9,17H2,1H3,(H2,31,33).
What are the key properties of tert-butyl 4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-piperidin-4-ylimidazo[1,5-a]pyrazin-8-amine?
tert-butyl 4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-piperidin-4-ylimidazo[1,5-a]pyrazin-8-amine has a molecular weight of 1151.29 g/mol, XLogP of 11.76, 14 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-piperidin-4-ylimidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 161439879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).