ethyl 4-[1-(2-chloroethyl)pyrazole-4-carbonyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate

C24H28ClN7O3 — CID 89388375

IUPACethyl 4-[1-(2-chloroethyl)pyrazole-4-carbonyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1C(=O)c1cnn(CCCl)c1
InChIInChI=1S/C24H28ClN7O3/c1-3-35-23(34)20-15-26-24(29-21(20)22(33)17-14-27-32(16-17)9-8-25)28-18-4-6-19(7-5-18)31-12-10-30(2)11-13-31/h4-7,14-16H,3,8-13H2,1-2H3,(H,26,28,29)
InChIKeyZPYPQULSNQLVCL-UHFFFAOYSA-N
MW497.99 g/mol
LogP2.82
Rot. Bonds9

About ethyl 4-[1-(2-chloroethyl)pyrazole-4-carbonyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate

ethyl 4-[1-(2-chloroethyl)pyrazole-4-carbonyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate (PubChem CID 89388375) has the molecular formula C24H28ClN7O3 and a molecular weight of 497.99 g/mol. Its IUPAC name is ethyl 4-[1-(2-chloroethyl)pyrazole-4-carbonyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(2-chloroethyl)pyrazole-4-carbonyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
PubChem CID89388375
Molecular FormulaC24H28ClN7O3
Molecular Weight497.99 g/mol
Exact Mass497.19
IUPAC Nameethyl 4-[1-(2-chloroethyl)pyrazole-4-carbonyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1C(=O)c1cnn(CCCl)c1
InChIInChI=1S/C24H28ClN7O3/c1-3-35-23(34)20-15-26-24(29-21(20)22(33)17-14-27-32(16-17)9-8-25)28-18-4-6-19(7-5-18)31-12-10-30(2)11-13-31/h4-7,14-16H,3,8-13H2,1-2H3,(H,26,28,29)
InChIKeyZPYPQULSNQLVCL-UHFFFAOYSA-N
XLogP2.82
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.99
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 4-[1-(2-chloroethyl)pyrazole-4-carbonyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[4-(4-methylpiperazin-1-yl)anilino]-4-(pyridine-4-carbonyl)pyrimidine-5-carboxylate
CID 71223935
ethyl 4-(2-methylbenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224293
ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224189
ethyl 4-[3-[(cyclobutylamino)methyl]benzoyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224013
ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 145296677
ethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 129046598
ethyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate
CID 46851549
ethyl 2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-4-(pyridine-3-carbonyl)pyrimidine-5-carboxylate
CID 71224472
ethyl 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 157421049
ethyl N-[6-[4-(4-methylpiperazin-1-yl)anilino]pyridazin-3-yl]carbamate
CID 113049859
4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
CID 177309965
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2-chloroethyl)pyrazole-4-carbonyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[1-(2-chloroethyl)pyrazole-4-carbonyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate (CID 89388375) is ethyl 4-[1-(2-chloroethyl)pyrazole-4-carbonyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[1-(2-chloroethyl)pyrazole-4-carbonyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[1-(2-chloroethyl)pyrazole-4-carbonyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1C(=O)c1cnn(CCCl)c1.
What is the InChIKey of ethyl 4-[1-(2-chloroethyl)pyrazole-4-carbonyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?
The InChIKey is ZPYPQULSNQLVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O3/c1-3-35-23(34)20-15-26-24(29-21(20)22(33)17-14-27-32(16-17)9-8-25)28-18-4-6-19(7-5-18)31-12-10-30(2)11-13-31/h4-7,14-16H,3,8-13H2,1-2H3,(H,26,28,29).
What are the key properties of ethyl 4-[1-(2-chloroethyl)pyrazole-4-carbonyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?
ethyl 4-[1-(2-chloroethyl)pyrazole-4-carbonyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate has a molecular weight of 497.99 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2-chloroethyl)pyrazole-4-carbonyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate is sourced from PubChem (CID 89388375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).