tert-butyl N-[(Z)-5-[[3-[4-(cyclopropylcarbamoyl)phenyl]-6-phenylimidazo[1,2-a]pyrazin-8-yl]amino]pent-2-enyl]carbamate

C32H36N6O3 — CID 67990719

IUPACtert-butyl N-[(Z)-5-[[3-[4-(cyclopropylcarbamoyl)phenyl]-6-phenylimidazo[1,2-a]pyrazin-8-yl]amino]pent-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C\CCNc1nc(-c2ccccc2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIInChI=1S/C32H36N6O3/c1-32(2,3)41-31(40)34-19-9-5-8-18-33-28-29-35-20-27(38(29)21-26(37-28)22-10-6-4-7-11-22)23-12-14-24(15-13-23)30(39)36-25-16-17-25/h4-7,9-15,20-21,25H,8,16-19H2,1-3H3,(H,33,37)(H,34,40)(H,36,39)/b9-5-
InChIKeyPDLZTGZLNVDBSL-UITAMQMPSA-N
MW552.68 g/mol
LogP5.84
Rot. Bonds10

About tert-butyl N-[(Z)-5-[[3-[4-(cyclopropylcarbamoyl)phenyl]-6-phenylimidazo[1,2-a]pyrazin-8-yl]amino]pent-2-enyl]carbamate

tert-butyl N-[(Z)-5-[[3-[4-(cyclopropylcarbamoyl)phenyl]-6-phenylimidazo[1,2-a]pyrazin-8-yl]amino]pent-2-enyl]carbamate (PubChem CID 67990719) has the molecular formula C32H36N6O3 and a molecular weight of 552.68 g/mol. Its IUPAC name is tert-butyl N-[(Z)-5-[[3-[4-(cyclopropylcarbamoyl)phenyl]-6-phenylimidazo[1,2-a]pyrazin-8-yl]amino]pent-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-5-[[3-[4-(cyclopropylcarbamoyl)phenyl]-6-phenylimidazo[1,2-a]pyrazin-8-yl]amino]pent-2-enyl]carbamate
PubChem CID67990719
Molecular FormulaC32H36N6O3
Molecular Weight552.68 g/mol
Exact Mass552.28
IUPAC Nametert-butyl N-[(Z)-5-[[3-[4-(cyclopropylcarbamoyl)phenyl]-6-phenylimidazo[1,2-a]pyrazin-8-yl]amino]pent-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C\CCNc1nc(-c2ccccc2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIInChI=1S/C32H36N6O3/c1-32(2,3)41-31(40)34-19-9-5-8-18-33-28-29-35-20-27(38(29)21-26(37-28)22-10-6-4-7-11-22)23-12-14-24(15-13-23)30(39)36-25-16-17-25/h4-7,9-15,20-21,25H,8,16-19H2,1-3H3,(H,33,37)(H,34,40)(H,36,39)/b9-5-
InChIKeyPDLZTGZLNVDBSL-UITAMQMPSA-N
XLogP5.84
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-5-[[3-[4-(cyclopropylcarbamoyl)phenyl]-6-phenylimidazo[1,2-a]pyrazin-8-yl]amino]pent-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-5-[[3-[4-(cyclopropylcarbamoyl)phenyl]-6-phenylimidazo[1,2-a]pyrazin-8-yl]amino]pent-2-enyl]carbamate (CID 67990719) is tert-butyl N-[(Z)-5-[[3-[4-(cyclopropylcarbamoyl)phenyl]-6-phenylimidazo[1,2-a]pyrazin-8-yl]amino]pent-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-5-[[3-[4-(cyclopropylcarbamoyl)phenyl]-6-phenylimidazo[1,2-a]pyrazin-8-yl]amino]pent-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-5-[[3-[4-(cyclopropylcarbamoyl)phenyl]-6-phenylimidazo[1,2-a]pyrazin-8-yl]amino]pent-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C\CCNc1nc(-c2ccccc2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12.
What is the InChIKey of tert-butyl N-[(Z)-5-[[3-[4-(cyclopropylcarbamoyl)phenyl]-6-phenylimidazo[1,2-a]pyrazin-8-yl]amino]pent-2-enyl]carbamate?
The InChIKey is PDLZTGZLNVDBSL-UITAMQMPSA-N. The full InChI is InChI=1S/C32H36N6O3/c1-32(2,3)41-31(40)34-19-9-5-8-18-33-28-29-35-20-27(38(29)21-26(37-28)22-10-6-4-7-11-22)23-12-14-24(15-13-23)30(39)36-25-16-17-25/h4-7,9-15,20-21,25H,8,16-19H2,1-3H3,(H,33,37)(H,34,40)(H,36,39)/b9-5-.
What are the key properties of tert-butyl N-[(Z)-5-[[3-[4-(cyclopropylcarbamoyl)phenyl]-6-phenylimidazo[1,2-a]pyrazin-8-yl]amino]pent-2-enyl]carbamate?
tert-butyl N-[(Z)-5-[[3-[4-(cyclopropylcarbamoyl)phenyl]-6-phenylimidazo[1,2-a]pyrazin-8-yl]amino]pent-2-enyl]carbamate has a molecular weight of 552.68 g/mol, XLogP of 5.84, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-5-[[3-[4-(cyclopropylcarbamoyl)phenyl]-6-phenylimidazo[1,2-a]pyrazin-8-yl]amino]pent-2-enyl]carbamate is sourced from PubChem (CID 67990719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).