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

C21H23N7O — CID 171147455

IUPAC3-(2-methylpyrazol-3-yl)-1-[2-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESCc1nc(Nc2ccccn2)cc(C2CCCN2C(=O)C=Cc2ccnn2C)n1
InChIInChI=1S/C21H23N7O/c1-15-24-17(14-20(25-15)26-19-7-3-4-11-22-19)18-6-5-13-28(18)21(29)9-8-16-10-12-23-27(16)2/h3-4,7-12,14,18H,5-6,13H2,1-2H3,(H,22,24,25,26)
InChIKeyASIACRPWOBMXFD-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.03
Rot. Bonds5

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

3-(2-methylpyrazol-3-yl)-1-[2-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 171147455) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-(2-methylpyrazol-3-yl)-1-[2-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-methylpyrazol-3-yl)-1-[2-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID171147455
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name3-(2-methylpyrazol-3-yl)-1-[2-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESCc1nc(Nc2ccccn2)cc(C2CCCN2C(=O)C=Cc2ccnn2C)n1
InChIInChI=1S/C21H23N7O/c1-15-24-17(14-20(25-15)26-19-7-3-4-11-22-19)18-6-5-13-28(18)21(29)9-8-16-10-12-23-27(16)2/h3-4,7-12,14,18H,5-6,13H2,1-2H3,(H,22,24,25,26)
InChIKeyASIACRPWOBMXFD-UHFFFAOYSA-N
XLogP3.03
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.03
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-[2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 132766671
(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
(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
(E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110091124
(E)-3-(2-methylpyrazol-3-yl)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 132778311
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CID 132771012
(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
2-[(2R)-2-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]acetamide
CID 95843433
1-[2-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 132948528
2-hydroxy-1-[(2R)-2-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 95820622
1-[2-[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110255468
2-methoxy-1-[(2R)-2-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 95820518

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpyrazol-3-yl)-1-[2-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2-methylpyrazol-3-yl)-1-[2-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 171147455) is 3-(2-methylpyrazol-3-yl)-1-[2-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2-methylpyrazol-3-yl)-1-[2-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2-methylpyrazol-3-yl)-1-[2-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one is Cc1nc(Nc2ccccn2)cc(C2CCCN2C(=O)C=Cc2ccnn2C)n1.
What is the InChIKey of 3-(2-methylpyrazol-3-yl)-1-[2-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ASIACRPWOBMXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-15-24-17(14-20(25-15)26-19-7-3-4-11-22-19)18-6-5-13-28(18)21(29)9-8-16-10-12-23-27(16)2/h3-4,7-12,14,18H,5-6,13H2,1-2H3,(H,22,24,25,26).
What are the key properties of 3-(2-methylpyrazol-3-yl)-1-[2-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one?
3-(2-methylpyrazol-3-yl)-1-[2-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 389.46 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrazol-3-yl)-1-[2-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171147455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).