(E)-1-[2-[4-methyl-6-(pyrazin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one

C21H24N8O — CID 132766167

IUPAC(E)-1-[2-[4-methyl-6-(pyrazin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCc1cc(Nc2cnccn2)nc(C2CCCCN2C(=O)/C=C/c2ccnn2C)n1
InChIInChI=1S/C21H24N8O/c1-15-13-18(26-19-14-22-10-11-23-19)27-21(25-15)17-5-3-4-12-29(17)20(30)7-6-16-8-9-24-28(16)2/h6-11,13-14,17H,3-5,12H2,1-2H3,(H,23,25,26,27)/b7-6+
InChIKeyFQEGBYRBBIHVIZ-VOTSOKGWSA-N
MW404.48 g/mol
LogP2.82
Rot. Bonds5

About (E)-1-[2-[4-methyl-6-(pyrazin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one

(E)-1-[2-[4-methyl-6-(pyrazin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 132766167) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is (E)-1-[2-[4-methyl-6-(pyrazin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-[4-methyl-6-(pyrazin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID132766167
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name(E)-1-[2-[4-methyl-6-(pyrazin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCc1cc(Nc2cnccn2)nc(C2CCCCN2C(=O)/C=C/c2ccnn2C)n1
InChIInChI=1S/C21H24N8O/c1-15-13-18(26-19-14-22-10-11-23-19)27-21(25-15)17-5-3-4-12-29(17)20(30)7-6-16-8-9-24-28(16)2/h6-11,13-14,17H,3-5,12H2,1-2H3,(H,23,25,26,27)/b7-6+
InChIKeyFQEGBYRBBIHVIZ-VOTSOKGWSA-N
XLogP2.82
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.82
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-[4-methyl-6-(pyrazin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-[4-methyl-6-(pyrazin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one (CID 132766167) is (E)-1-[2-[4-methyl-6-(pyrazin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[4-methyl-6-(pyrazin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-[4-methyl-6-(pyrazin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one is Cc1cc(Nc2cnccn2)nc(C2CCCCN2C(=O)/C=C/c2ccnn2C)n1.
What is the InChIKey of (E)-1-[2-[4-methyl-6-(pyrazin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is FQEGBYRBBIHVIZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H24N8O/c1-15-13-18(26-19-14-22-10-11-23-19)27-21(25-15)17-5-3-4-12-29(17)20(30)7-6-16-8-9-24-28(16)2/h6-11,13-14,17H,3-5,12H2,1-2H3,(H,23,25,26,27)/b7-6+.
What are the key properties of (E)-1-[2-[4-methyl-6-(pyrazin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
(E)-1-[2-[4-methyl-6-(pyrazin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 404.48 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[4-methyl-6-(pyrazin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 132766167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).