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

C34H36FN7O4 — CID 118102244

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
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(C5CCN(C(=O)OC(C)(C)C)CC5)n5ccnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C34H36FN7O4/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/h5-8,11,14-19,24H,9-10,12-13,20H2,1-4H3,(H2,36,37)
InChIKeyDPYSCVBNZXRDLQ-UHFFFAOYSA-N
MW625.71 g/mol
LogP6.70
Rot. Bonds7

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

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 (PubChem CID 118102244) has the molecular formula C34H36FN7O4 and a molecular weight of 625.71 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.

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
PubChem CID118102244
Molecular FormulaC34H36FN7O4
Molecular Weight625.71 g/mol
Exact Mass625.28
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
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(C5CCN(C(=O)OC(C)(C)C)CC5)n5ccnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C34H36FN7O4/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/h5-8,11,14-19,24H,9-10,12-13,20H2,1-4H3,(H2,36,37)
InChIKeyDPYSCVBNZXRDLQ-UHFFFAOYSA-N
XLogP6.70
TPSA129.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.71
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 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?
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 (CID 118102244) 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.
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?
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 is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(C5CCN(C(=O)OC(C)(C)C)CC5)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?
The InChIKey is DPYSCVBNZXRDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN7O4/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/h5-8,11,14-19,24H,9-10,12-13,20H2,1-4H3,(H2,36,37).
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?
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 has a molecular weight of 625.71 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 118102244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).