(E)-1-[3-[5-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

C23H27N7O — CID 132766485

IUPAC(E)-1-[3-[5-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)c(C)c1/C=C/C(=O)N1CCCC(c2cnc(Nc3ccccn3)cn2)C1
InChIInChI=1S/C23H27N7O/c1-16-19(17(2)29(3)28-16)9-10-23(31)30-12-6-7-18(15-30)20-13-26-22(14-25-20)27-21-8-4-5-11-24-21/h4-5,8-11,13-14,18H,6-7,12,15H2,1-3H3,(H,24,26,27)/b10-9+
InChIKeyUQRYEYWCQZEIKS-MDZDMXLPSA-N
MW417.52 g/mol
LogP3.38
Rot. Bonds5

About (E)-1-[3-[5-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

(E)-1-[3-[5-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 132766485) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is (E)-1-[3-[5-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[5-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID132766485
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name(E)-1-[3-[5-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)c(C)c1/C=C/C(=O)N1CCCC(c2cnc(Nc3ccccn3)cn2)C1
InChIInChI=1S/C23H27N7O/c1-16-19(17(2)29(3)28-16)9-10-23(31)30-12-6-7-18(15-30)20-13-26-22(14-25-20)27-21-8-4-5-11-24-21/h4-5,8-11,13-14,18H,6-7,12,15H2,1-3H3,(H,24,26,27)/b10-9+
InChIKeyUQRYEYWCQZEIKS-MDZDMXLPSA-N
XLogP3.38
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.38
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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Related Compounds

(E)-1-[3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 132766483
(E)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 132766793
1-[(3R)-3-[5-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 95822420
1-[(3S)-3-[5-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 95822419
5-(1-ethylpiperidin-3-yl)-N-pyridin-2-ylpyrazin-2-amine
CID 110256139
3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 171147302
(E)-1-piperidin-1-yl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 31462086
3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 171147541
(E)-3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 132771672
2-methyl-1-[3-[5-[(6-methyl-2-pyridinyl)amino]pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 110256273
(E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one
CID 132777960
(E)-1-(2-phenylpyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 51075210

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[5-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[5-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (CID 132766485) is (E)-1-[3-[5-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[5-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[5-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is Cc1nn(C)c(C)c1/C=C/C(=O)N1CCCC(c2cnc(Nc3ccccn3)cn2)C1.
What is the InChIKey of (E)-1-[3-[5-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is UQRYEYWCQZEIKS-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H27N7O/c1-16-19(17(2)29(3)28-16)9-10-23(31)30-12-6-7-18(15-30)20-13-26-22(14-25-20)27-21-8-4-5-11-24-21/h4-5,8-11,13-14,18H,6-7,12,15H2,1-3H3,(H,24,26,27)/b10-9+.
What are the key properties of (E)-1-[3-[5-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-[3-[5-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 417.52 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[5-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 132766485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).