cyclopropyl-[4-[5-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone

C19H23N7O — CID 155649728

IUPACcyclopropyl-[4-[5-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
SMILES[C-]#[N+]c1c(C)nc(-c2cnn(C)c2)nc1N1CCN(C(=O)C2CC2)C(C)C1
InChIInChI=1S/C19H23N7O/c1-12-10-25(7-8-26(12)19(27)14-5-6-14)18-16(20-3)13(2)22-17(23-18)15-9-21-24(4)11-15/h9,11-12,14H,5-8,10H2,1-2,4H3
InChIKeyAMNFPLGQNYQPPZ-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.18
Rot. Bonds3

About cyclopropyl-[4-[5-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone

cyclopropyl-[4-[5-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone (PubChem CID 155649728) has the molecular formula C19H23N7O and a molecular weight of 365.44 g/mol. Its IUPAC name is cyclopropyl-[4-[5-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[5-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
PubChem CID155649728
Molecular FormulaC19H23N7O
Molecular Weight365.44 g/mol
Exact Mass365.20
IUPAC Namecyclopropyl-[4-[5-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
SMILES[C-]#[N+]c1c(C)nc(-c2cnn(C)c2)nc1N1CCN(C(=O)C2CC2)C(C)C1
InChIInChI=1S/C19H23N7O/c1-12-10-25(7-8-26(12)19(27)14-5-6-14)18-16(20-3)13(2)22-17(23-18)15-9-21-24(4)11-15/h9,11-12,14H,5-8,10H2,1-2,4H3
InChIKeyAMNFPLGQNYQPPZ-UHFFFAOYSA-N
XLogP2.18
TPSA71.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone
CID 155649688
2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile
CID 71119076
4-[5-cyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylic acid
CID 155227543
(2R)-4-[5-cyano-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-methylpiperazine-1-carboxylic acid
CID 151298400
(2,4-dimethylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 71877168
4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylic acid
CID 155386986
2-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidine-4-carbonitrile
CID 155227575
(2S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119365970
tert-butyl (2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(2-methylpropyl)piperazine-1-carboxylate;4-chloro-5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidine;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazin-1-yl]methanone;5-isocyano-4-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine;hydrochloride
CID 162128833
4-[(1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 155649693
[(4aR,7aS)-4-(1-methylpyrazole-4-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone
CID 70757424
8-cyclohexyl-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 90283717

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[5-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[5-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone (CID 155649728) is cyclopropyl-[4-[5-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[5-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[5-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone is [C-]#[N+]c1c(C)nc(-c2cnn(C)c2)nc1N1CCN(C(=O)C2CC2)C(C)C1.
What is the InChIKey of cyclopropyl-[4-[5-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
The InChIKey is AMNFPLGQNYQPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O/c1-12-10-25(7-8-26(12)19(27)14-5-6-14)18-16(20-3)13(2)22-17(23-18)15-9-21-24(4)11-15/h9,11-12,14H,5-8,10H2,1-2,4H3.
What are the key properties of cyclopropyl-[4-[5-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
cyclopropyl-[4-[5-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 365.44 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[5-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 155649728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).