4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methoxy-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile;1-methylpyrrolidine

C25H34N8O3 — CID 153400611

IUPAC4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methoxy-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile;1-methylpyrrolidine
SMILESC=CC(=O)N1CC2(CCN(c3nc(OC)nc(-c4cnn(CCO)c4)c3C#N)C2)C1.CN1CCCC1
InChIInChI=1S/C20H23N7O3.C5H11N/c1-3-16(29)26-12-20(13-26)4-5-25(11-20)18-15(8-21)17(23-19(24-18)30-2)14-9-22-27(10-14)6-7-28;1-6-4-2-3-5-6/h3,9-10,28H,1,4-7,11-13H2,2H3;2-5H2,1H3
InChIKeyPIEADLWTWCNDSX-UHFFFAOYSA-N
MW494.60 g/mol
LogP1.15
Rot. Bonds6

About 4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methoxy-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile;1-methylpyrrolidine

4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methoxy-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile;1-methylpyrrolidine (PubChem CID 153400611) has the molecular formula C25H34N8O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is 4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methoxy-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile;1-methylpyrrolidine.

Molecular Properties

Compound Name4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methoxy-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile;1-methylpyrrolidine
PubChem CID153400611
Molecular FormulaC25H34N8O3
Molecular Weight494.60 g/mol
Exact Mass494.28
IUPAC Name4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methoxy-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile;1-methylpyrrolidine
SMILESC=CC(=O)N1CC2(CCN(c3nc(OC)nc(-c4cnn(CCO)c4)c3C#N)C2)C1.CN1CCCC1
InChIInChI=1S/C20H23N7O3.C5H11N/c1-3-16(29)26-12-20(13-26)4-5-25(11-20)18-15(8-21)17(23-19(24-18)30-2)14-9-22-27(10-14)6-7-28;1-6-4-2-3-5-6/h3,9-10,28H,1,4-7,11-13H2,2H3;2-5H2,1H3
InChIKeyPIEADLWTWCNDSX-UHFFFAOYSA-N
XLogP1.15
TPSA123.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methoxy-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile;1-methylpyrrolidine?
The IUPAC name of 4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methoxy-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile;1-methylpyrrolidine (CID 153400611) is 4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methoxy-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile;1-methylpyrrolidine.
What is the SMILES notation for 4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methoxy-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile;1-methylpyrrolidine?
The canonical SMILES for 4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methoxy-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile;1-methylpyrrolidine is C=CC(=O)N1CC2(CCN(c3nc(OC)nc(-c4cnn(CCO)c4)c3C#N)C2)C1.CN1CCCC1.
What is the InChIKey of 4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methoxy-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile;1-methylpyrrolidine?
The InChIKey is PIEADLWTWCNDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3.C5H11N/c1-3-16(29)26-12-20(13-26)4-5-25(11-20)18-15(8-21)17(23-19(24-18)30-2)14-9-22-27(10-14)6-7-28;1-6-4-2-3-5-6/h3,9-10,28H,1,4-7,11-13H2,2H3;2-5H2,1H3.
What are the key properties of 4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methoxy-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile;1-methylpyrrolidine?
4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methoxy-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile;1-methylpyrrolidine has a molecular weight of 494.60 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methoxy-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile;1-methylpyrrolidine is sourced from PubChem (CID 153400611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).