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

C18H21N7O — CID 155649688

IUPACcyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone
SMILES[C-]#[N+]c1cnc(N2CCN(C(=O)C3CC3)[C@H](C)C2)nc1-c1cnn(C)c1
InChIInChI=1S/C18H21N7O/c1-12-10-24(6-7-25(12)17(26)13-4-5-13)18-20-9-15(19-2)16(22-18)14-8-21-23(3)11-14/h8-9,11-13H,4-7,10H2,1,3H3/t12-/m1/s1
InChIKeyLJFKTLCAHPWUQX-GFCCVEGCSA-N
MW351.41 g/mol
LogP1.87
Rot. Bonds3

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

cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone (PubChem CID 155649688) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone
PubChem CID155649688
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Namecyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone
SMILES[C-]#[N+]c1cnc(N2CCN(C(=O)C3CC3)[C@H](C)C2)nc1-c1cnn(C)c1
InChIInChI=1S/C18H21N7O/c1-12-10-24(6-7-25(12)17(26)13-4-5-13)18-20-9-15(19-2)16(22-18)14-8-21-23(3)11-14/h8-9,11-13H,4-7,10H2,1,3H3/t12-/m1/s1
InChIKeyLJFKTLCAHPWUQX-GFCCVEGCSA-N
XLogP1.87
TPSA71.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.87
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-[4-[5-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 155649728
4-[5-cyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylic acid
CID 155227543
4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylic acid
CID 155386986
methyl 4-[5-chloro-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate
CID 155404853
(2R)-4-[5-cyano-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-methylpiperazine-1-carboxylic acid
CID 151298400
5-[(3R)-4-(imidazole-1-carbonyl)-3-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazine-2-carbonitrile
CID 142606378
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
cyclohexyl-[(2R)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]methanone
CID 71682493
2-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidine-4-carbonitrile
CID 155227575
2-[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 1052513
2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile
CID 71119076
(2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238746

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone (CID 155649688) is cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone is [C-]#[N+]c1cnc(N2CCN(C(=O)C3CC3)[C@H](C)C2)nc1-c1cnn(C)c1.
What is the InChIKey of cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone?
The InChIKey is LJFKTLCAHPWUQX-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21N7O/c1-12-10-24(6-7-25(12)17(26)13-4-5-13)18-20-9-15(19-2)16(22-18)14-8-21-23(3)11-14/h8-9,11-13H,4-7,10H2,1,3H3/t12-/m1/s1.
What are the key properties of cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone?
cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 351.41 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 155649688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).