tert-butyl N-[2-[1-[4-[[3-[3-fluoro-4-(4-hydroxybut-2-ynoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]ethyl]carbamate

C36H41FN6O5 — CID 154943194

IUPACtert-butyl N-[2-[1-[4-[[3-[3-fluoro-4-(4-hydroxybut-2-ynoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]ethyl]carbamate
SMILESCc1cc(Nc2nccn3c(-c4ccc(OCC#CCO)c(F)c4)cnc23)ccc1C(=O)N1CCC(CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C36H41FN6O5/c1-24-21-27(8-9-28(24)34(45)42-16-12-25(13-17-42)11-14-39-35(46)48-36(2,3)4)41-32-33-40-23-30(43(33)18-15-38-32)26-7-10-31(29(37)22-26)47-20-6-5-19-44/h7-10,15,18,21-23,25,44H,11-14,16-17,19-20H2,1-4H3,(H,38,41)(H,39,46)
InChIKeyZXPBVBZERAFIDT-UHFFFAOYSA-N
MW656.76 g/mol
LogP5.73
Rot. Bonds9

About tert-butyl N-[2-[1-[4-[[3-[3-fluoro-4-(4-hydroxybut-2-ynoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]ethyl]carbamate

tert-butyl N-[2-[1-[4-[[3-[3-fluoro-4-(4-hydroxybut-2-ynoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]ethyl]carbamate (PubChem CID 154943194) has the molecular formula C36H41FN6O5 and a molecular weight of 656.76 g/mol. Its IUPAC name is tert-butyl N-[2-[1-[4-[[3-[3-fluoro-4-(4-hydroxybut-2-ynoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-[4-[[3-[3-fluoro-4-(4-hydroxybut-2-ynoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]ethyl]carbamate
PubChem CID154943194
Molecular FormulaC36H41FN6O5
Molecular Weight656.76 g/mol
Exact Mass656.31
IUPAC Nametert-butyl N-[2-[1-[4-[[3-[3-fluoro-4-(4-hydroxybut-2-ynoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]ethyl]carbamate
SMILESCc1cc(Nc2nccn3c(-c4ccc(OCC#CCO)c(F)c4)cnc23)ccc1C(=O)N1CCC(CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C36H41FN6O5/c1-24-21-27(8-9-28(24)34(45)42-16-12-25(13-17-42)11-14-39-35(46)48-36(2,3)4)41-32-33-40-23-30(43(33)18-15-38-32)26-7-10-31(29(37)22-26)47-20-6-5-19-44/h7-10,15,18,21-23,25,44H,11-14,16-17,19-20H2,1-4H3,(H,38,41)(H,39,46)
InChIKeyZXPBVBZERAFIDT-UHFFFAOYSA-N
XLogP5.73
TPSA130.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.76
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-[4-[[3-[3-fluoro-4-(4-hydroxybut-2-ynoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-[4-[[3-[3-fluoro-4-(4-hydroxybut-2-ynoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]ethyl]carbamate (CID 154943194) is tert-butyl N-[2-[1-[4-[[3-[3-fluoro-4-(4-hydroxybut-2-ynoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-[4-[[3-[3-fluoro-4-(4-hydroxybut-2-ynoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-[4-[[3-[3-fluoro-4-(4-hydroxybut-2-ynoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]ethyl]carbamate is Cc1cc(Nc2nccn3c(-c4ccc(OCC#CCO)c(F)c4)cnc23)ccc1C(=O)N1CCC(CCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[2-[1-[4-[[3-[3-fluoro-4-(4-hydroxybut-2-ynoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]ethyl]carbamate?
The InChIKey is ZXPBVBZERAFIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN6O5/c1-24-21-27(8-9-28(24)34(45)42-16-12-25(13-17-42)11-14-39-35(46)48-36(2,3)4)41-32-33-40-23-30(43(33)18-15-38-32)26-7-10-31(29(37)22-26)47-20-6-5-19-44/h7-10,15,18,21-23,25,44H,11-14,16-17,19-20H2,1-4H3,(H,38,41)(H,39,46).
What are the key properties of tert-butyl N-[2-[1-[4-[[3-[3-fluoro-4-(4-hydroxybut-2-ynoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]ethyl]carbamate?
tert-butyl N-[2-[1-[4-[[3-[3-fluoro-4-(4-hydroxybut-2-ynoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]ethyl]carbamate has a molecular weight of 656.76 g/mol, XLogP of 5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-[4-[[3-[3-fluoro-4-(4-hydroxybut-2-ynoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]ethyl]carbamate is sourced from PubChem (CID 154943194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).