tert-butyl (Z)-2-[[5-(3-amino-2-fluorophenyl)-3-benzylpyrazin-2-yl]amino]-3-[3-(methoxymethyl)phenyl]prop-2-enoate

C32H33FN4O3 — CID 163491722

IUPACtert-butyl (Z)-2-[[5-(3-amino-2-fluorophenyl)-3-benzylpyrazin-2-yl]amino]-3-[3-(methoxymethyl)phenyl]prop-2-enoate
SMILESCOCc1cccc(/C=C(\Nc2ncc(-c3cccc(N)c3F)nc2Cc2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C32H33FN4O3/c1-32(2,3)40-31(38)27(18-22-12-8-13-23(16-22)20-39-4)37-30-26(17-21-10-6-5-7-11-21)36-28(19-35-30)24-14-9-15-25(34)29(24)33/h5-16,18-19H,17,20,34H2,1-4H3,(H,35,37)/b27-18-
InChIKeyCNFKDSMKPDJWJI-IMRQLAEWSA-N
MW540.64 g/mol
LogP6.40
Rot. Bonds9

About tert-butyl (Z)-2-[[5-(3-amino-2-fluorophenyl)-3-benzylpyrazin-2-yl]amino]-3-[3-(methoxymethyl)phenyl]prop-2-enoate

tert-butyl (Z)-2-[[5-(3-amino-2-fluorophenyl)-3-benzylpyrazin-2-yl]amino]-3-[3-(methoxymethyl)phenyl]prop-2-enoate (PubChem CID 163491722) has the molecular formula C32H33FN4O3 and a molecular weight of 540.64 g/mol. Its IUPAC name is tert-butyl (Z)-2-[[5-(3-amino-2-fluorophenyl)-3-benzylpyrazin-2-yl]amino]-3-[3-(methoxymethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-2-[[5-(3-amino-2-fluorophenyl)-3-benzylpyrazin-2-yl]amino]-3-[3-(methoxymethyl)phenyl]prop-2-enoate
PubChem CID163491722
Molecular FormulaC32H33FN4O3
Molecular Weight540.64 g/mol
Exact Mass540.25
IUPAC Nametert-butyl (Z)-2-[[5-(3-amino-2-fluorophenyl)-3-benzylpyrazin-2-yl]amino]-3-[3-(methoxymethyl)phenyl]prop-2-enoate
SMILESCOCc1cccc(/C=C(\Nc2ncc(-c3cccc(N)c3F)nc2Cc2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C32H33FN4O3/c1-32(2,3)40-31(38)27(18-22-12-8-13-23(16-22)20-39-4)37-30-26(17-21-10-6-5-7-11-21)36-28(19-35-30)24-14-9-15-25(34)29(24)33/h5-16,18-19H,17,20,34H2,1-4H3,(H,35,37)/b27-18-
InChIKeyCNFKDSMKPDJWJI-IMRQLAEWSA-N
XLogP6.40
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-2-[[5-(3-amino-2-fluorophenyl)-3-benzylpyrazin-2-yl]amino]-3-[3-(methoxymethyl)phenyl]prop-2-enoate?
The IUPAC name of tert-butyl (Z)-2-[[5-(3-amino-2-fluorophenyl)-3-benzylpyrazin-2-yl]amino]-3-[3-(methoxymethyl)phenyl]prop-2-enoate (CID 163491722) is tert-butyl (Z)-2-[[5-(3-amino-2-fluorophenyl)-3-benzylpyrazin-2-yl]amino]-3-[3-(methoxymethyl)phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (Z)-2-[[5-(3-amino-2-fluorophenyl)-3-benzylpyrazin-2-yl]amino]-3-[3-(methoxymethyl)phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (Z)-2-[[5-(3-amino-2-fluorophenyl)-3-benzylpyrazin-2-yl]amino]-3-[3-(methoxymethyl)phenyl]prop-2-enoate is COCc1cccc(/C=C(\Nc2ncc(-c3cccc(N)c3F)nc2Cc2ccccc2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (Z)-2-[[5-(3-amino-2-fluorophenyl)-3-benzylpyrazin-2-yl]amino]-3-[3-(methoxymethyl)phenyl]prop-2-enoate?
The InChIKey is CNFKDSMKPDJWJI-IMRQLAEWSA-N. The full InChI is InChI=1S/C32H33FN4O3/c1-32(2,3)40-31(38)27(18-22-12-8-13-23(16-22)20-39-4)37-30-26(17-21-10-6-5-7-11-21)36-28(19-35-30)24-14-9-15-25(34)29(24)33/h5-16,18-19H,17,20,34H2,1-4H3,(H,35,37)/b27-18-.
What are the key properties of tert-butyl (Z)-2-[[5-(3-amino-2-fluorophenyl)-3-benzylpyrazin-2-yl]amino]-3-[3-(methoxymethyl)phenyl]prop-2-enoate?
tert-butyl (Z)-2-[[5-(3-amino-2-fluorophenyl)-3-benzylpyrazin-2-yl]amino]-3-[3-(methoxymethyl)phenyl]prop-2-enoate has a molecular weight of 540.64 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-2-[[5-(3-amino-2-fluorophenyl)-3-benzylpyrazin-2-yl]amino]-3-[3-(methoxymethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 163491722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).