(E)-1-[2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

C21H25N7OS — CID 132766631

IUPAC(E)-1-[2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1cnc(Nc2nccnc2C2CCCN2C(=O)/C=C/c2c(C)nn(C)c2C)s1
InChIInChI=1S/C21H25N7OS/c1-13-12-24-21(30-13)25-20-19(22-9-10-23-20)17-6-5-11-28(17)18(29)8-7-16-14(2)26-27(4)15(16)3/h7-10,12,17H,5-6,11H2,1-4H3,(H,23,24,25)/b8-7+
InChIKeyYJRWAYDWFRPFBU-BQYQJAHWSA-N
MW423.55 g/mol
LogP3.71
Rot. Bonds5

About (E)-1-[2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

(E)-1-[2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 132766631) has the molecular formula C21H25N7OS and a molecular weight of 423.55 g/mol. Its IUPAC name is (E)-1-[2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID132766631
Molecular FormulaC21H25N7OS
Molecular Weight423.55 g/mol
Exact Mass423.18
IUPAC Name(E)-1-[2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1cnc(Nc2nccnc2C2CCCN2C(=O)/C=C/c2c(C)nn(C)c2C)s1
InChIInChI=1S/C21H25N7OS/c1-13-12-24-21(30-13)25-20-19(22-9-10-23-20)17-6-5-11-28(17)18(29)8-7-16-14(2)26-27(4)15(16)3/h7-10,12,17H,5-6,11H2,1-4H3,(H,23,24,25)/b8-7+
InChIKeyYJRWAYDWFRPFBU-BQYQJAHWSA-N
XLogP3.71
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (CID 132766631) is (E)-1-[2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is Cc1cnc(Nc2nccnc2C2CCCN2C(=O)/C=C/c2c(C)nn(C)c2C)s1.
What is the InChIKey of (E)-1-[2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is YJRWAYDWFRPFBU-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H25N7OS/c1-13-12-24-21(30-13)25-20-19(22-9-10-23-20)17-6-5-11-28(17)18(29)8-7-16-14(2)26-27(4)15(16)3/h7-10,12,17H,5-6,11H2,1-4H3,(H,23,24,25)/b8-7+.
What are the key properties of (E)-1-[2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-[2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 423.55 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 132766631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).