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

C22H25N7O — CID 132766132

IUPAC(E)-3-(1-methylpyrazol-4-yl)-1-[2-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCc1cc(Nc2ccccn2)nc(C2CCCCN2C(=O)/C=C/c2cnn(C)c2)n1
InChIInChI=1S/C22H25N7O/c1-16-13-20(26-19-8-3-5-11-23-19)27-22(25-16)18-7-4-6-12-29(18)21(30)10-9-17-14-24-28(2)15-17/h3,5,8-11,13-15,18H,4,6-7,12H2,1-2H3,(H,23,25,26,27)/b10-9+
InChIKeyZVNNSVRAZDJMSS-MDZDMXLPSA-N
MW403.49 g/mol
LogP3.42
Rot. Bonds5

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

(E)-3-(1-methylpyrazol-4-yl)-1-[2-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 132766132) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is (E)-3-(1-methylpyrazol-4-yl)-1-[2-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-methylpyrazol-4-yl)-1-[2-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID132766132
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name(E)-3-(1-methylpyrazol-4-yl)-1-[2-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCc1cc(Nc2ccccn2)nc(C2CCCCN2C(=O)/C=C/c2cnn(C)c2)n1
InChIInChI=1S/C22H25N7O/c1-16-13-20(26-19-8-3-5-11-23-19)27-22(25-16)18-7-4-6-12-29(18)21(30)10-9-17-14-24-28(2)15-17/h3,5,8-11,13-15,18H,4,6-7,12H2,1-2H3,(H,23,25,26,27)/b10-9+
InChIKeyZVNNSVRAZDJMSS-MDZDMXLPSA-N
XLogP3.42
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-3-(1-methylpyrazol-4-yl)-1-[2-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-methylpyrazol-4-yl)-1-[2-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one (CID 132766132) is (E)-3-(1-methylpyrazol-4-yl)-1-[2-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-methylpyrazol-4-yl)-1-[2-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-methylpyrazol-4-yl)-1-[2-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one is Cc1cc(Nc2ccccn2)nc(C2CCCCN2C(=O)/C=C/c2cnn(C)c2)n1.
What is the InChIKey of (E)-3-(1-methylpyrazol-4-yl)-1-[2-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is ZVNNSVRAZDJMSS-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H25N7O/c1-16-13-20(26-19-8-3-5-11-23-19)27-22(25-16)18-7-4-6-12-29(18)21(30)10-9-17-14-24-28(2)15-17/h3,5,8-11,13-15,18H,4,6-7,12H2,1-2H3,(H,23,25,26,27)/b10-9+.
What are the key properties of (E)-3-(1-methylpyrazol-4-yl)-1-[2-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(1-methylpyrazol-4-yl)-1-[2-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 403.49 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylpyrazol-4-yl)-1-[2-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 132766132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).