4-[4-[1-(methoxymethyl)cyclopropanecarbonyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile

C20H25N7O2 — CID 155405599

IUPAC4-[4-[1-(methoxymethyl)cyclopropanecarbonyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
SMILESCOCC1(C(=O)N2CCN(c3nc(-c4cnn(C)c4)ncc3C#N)C(C)C2)CC1
InChIInChI=1S/C20H25N7O2/c1-14-11-26(19(28)20(4-5-20)13-29-3)6-7-27(14)18-15(8-21)9-22-17(24-18)16-10-23-25(2)12-16/h9-10,12,14H,4-7,11,13H2,1-3H3
InChIKeyZHPFQHXNCMWSBW-UHFFFAOYSA-N
MW395.47 g/mol
LogP1.21
Rot. Bonds5

About 4-[4-[1-(methoxymethyl)cyclopropanecarbonyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile

4-[4-[1-(methoxymethyl)cyclopropanecarbonyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile (PubChem CID 155405599) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 4-[4-[1-(methoxymethyl)cyclopropanecarbonyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-[1-(methoxymethyl)cyclopropanecarbonyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
PubChem CID155405599
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name4-[4-[1-(methoxymethyl)cyclopropanecarbonyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
SMILESCOCC1(C(=O)N2CCN(c3nc(-c4cnn(C)c4)ncc3C#N)C(C)C2)CC1
InChIInChI=1S/C20H25N7O2/c1-14-11-26(19(28)20(4-5-20)13-29-3)6-7-27(14)18-15(8-21)9-22-17(24-18)16-10-23-25(2)12-16/h9-10,12,14H,4-7,11,13H2,1-3H3
InChIKeyZHPFQHXNCMWSBW-UHFFFAOYSA-N
XLogP1.21
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 155405592
4-[4-[3-(2-fluoroethoxy)phenyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 155405494
2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(1,3-oxazole-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidine-5-carbonitrile
CID 155405518
4-[(1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 155649693
4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 148918889
4-[(1S,4R)-5-(3-fluoropropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 150869435
4-methyl-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 155404865
2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(3-pyrrol-1-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile
CID 155649696
4-[5-cyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylic acid
CID 155227543
(9aR)-2-[1-(methoxymethyl)cyclopropanecarbonyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95125269
4-(difluoromethyl)-2-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid
CID 65197670
[(3S)-3-(methoxymethyl)piperidin-1-yl]-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methanone
CID 95188150

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(methoxymethyl)cyclopropanecarbonyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-[1-(methoxymethyl)cyclopropanecarbonyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile (CID 155405599) is 4-[4-[1-(methoxymethyl)cyclopropanecarbonyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-[1-(methoxymethyl)cyclopropanecarbonyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-[1-(methoxymethyl)cyclopropanecarbonyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile is COCC1(C(=O)N2CCN(c3nc(-c4cnn(C)c4)ncc3C#N)C(C)C2)CC1.
What is the InChIKey of 4-[4-[1-(methoxymethyl)cyclopropanecarbonyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The InChIKey is ZHPFQHXNCMWSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-14-11-26(19(28)20(4-5-20)13-29-3)6-7-27(14)18-15(8-21)9-22-17(24-18)16-10-23-25(2)12-16/h9-10,12,14H,4-7,11,13H2,1-3H3.
What are the key properties of 4-[4-[1-(methoxymethyl)cyclopropanecarbonyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
4-[4-[1-(methoxymethyl)cyclopropanecarbonyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile has a molecular weight of 395.47 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(methoxymethyl)cyclopropanecarbonyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 155405599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).