(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-(propylaminomethyl)phenyl]prop-2-en-1-one

C26H31N5O3S — CID 121399769

IUPAC(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-(propylaminomethyl)phenyl]prop-2-en-1-one
SMILESCCCNCc1ccc(/C(N)=C/C(=O)c2nc(-c3ccc(S(=O)(=O)C(C)C)cc3)cnc2N)cc1
InChIInChI=1S/C26H31N5O3S/c1-4-13-29-15-18-5-7-19(8-6-18)22(27)14-24(32)25-26(28)30-16-23(31-25)20-9-11-21(12-10-20)35(33,34)17(2)3/h5-12,14,16-17,29H,4,13,15,27H2,1-3H3,(H2,28,30)/b22-14-
InChIKeySEEZCXLSFRTGNU-HMAPJEAMSA-N
MW493.63 g/mol
LogP3.59
Rot. Bonds10

About (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-(propylaminomethyl)phenyl]prop-2-en-1-one

(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-(propylaminomethyl)phenyl]prop-2-en-1-one (PubChem CID 121399769) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-(propylaminomethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-(propylaminomethyl)phenyl]prop-2-en-1-one
PubChem CID121399769
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Name(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-(propylaminomethyl)phenyl]prop-2-en-1-one
SMILESCCCNCc1ccc(/C(N)=C/C(=O)c2nc(-c3ccc(S(=O)(=O)C(C)C)cc3)cnc2N)cc1
InChIInChI=1S/C26H31N5O3S/c1-4-13-29-15-18-5-7-19(8-6-18)22(27)14-24(32)25-26(28)30-16-23(31-25)20-9-11-21(12-10-20)35(33,34)17(2)3/h5-12,14,16-17,29H,4,13,15,27H2,1-3H3,(H2,28,30)/b22-14-
InChIKeySEEZCXLSFRTGNU-HMAPJEAMSA-N
XLogP3.59
TPSA141.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-(propylaminomethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-(propylaminomethyl)phenyl]prop-2-en-1-one (CID 121399769) is (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-(propylaminomethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-(propylaminomethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-(propylaminomethyl)phenyl]prop-2-en-1-one is CCCNCc1ccc(/C(N)=C/C(=O)c2nc(-c3ccc(S(=O)(=O)C(C)C)cc3)cnc2N)cc1.
What is the InChIKey of (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-(propylaminomethyl)phenyl]prop-2-en-1-one?
The InChIKey is SEEZCXLSFRTGNU-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-4-13-29-15-18-5-7-19(8-6-18)22(27)14-24(32)25-26(28)30-16-23(31-25)20-9-11-21(12-10-20)35(33,34)17(2)3/h5-12,14,16-17,29H,4,13,15,27H2,1-3H3,(H2,28,30)/b22-14-.
What are the key properties of (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-(propylaminomethyl)phenyl]prop-2-en-1-one?
(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-(propylaminomethyl)phenyl]prop-2-en-1-one has a molecular weight of 493.63 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-(propylaminomethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 121399769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).