methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate

C26H24N6O3 — CID 22334043

IUPACmethyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12
InChIInChI=1S/C26H24N6O3/c1-35-25(34)20-9-4-5-10-22(20)30-24(33)21-17-29-23(19-8-3-2-7-18(19)21)31-13-15-32(16-14-31)26-27-11-6-12-28-26/h2-12,17H,13-16H2,1H3,(H,30,33)
InChIKeyHCPKIBIMVMWSHV-UHFFFAOYSA-N
MW468.52 g/mol
LogP3.39
Rot. Bonds5

About methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate

methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate (PubChem CID 22334043) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate
PubChem CID22334043
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Namemethyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12
InChIInChI=1S/C26H24N6O3/c1-35-25(34)20-9-4-5-10-22(20)30-24(33)21-17-29-23(19-8-3-2-7-18(19)21)31-13-15-32(16-14-31)26-27-11-6-12-28-26/h2-12,17H,13-16H2,1H3,(H,30,33)
InChIKeyHCPKIBIMVMWSHV-UHFFFAOYSA-N
XLogP3.39
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 11620871
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
2-{[2-(Quinolin-6-ylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647266
Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128
Methyl 2-[4-[[[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411452
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 16047262
5-methyl-2-(2-(4-(1-methylpiperidin-4-yl)piperazin-1-yl)pyridin-3-yl)-4H-benzo[d][1,3]oxazin-4-one
CID 45269247
5-ethyl-2-(2-(4-(1-methylpiperidin-4-yl)piperazin-1-yl)pyridin-3-yl)-4H-benzo[d][1,3]oxazin-4-one
CID 45271783
Methyl 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate
CID 71449505
ethyl 5-[[5-[(1S)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]cyclohexa-1,5-dien-1-yl]carbamoyl]pyridine-2-carboxylate
CID 68078822
Propyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate
CID 1563678

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate (CID 22334043) is methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12.
What is the InChIKey of methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate?
The InChIKey is HCPKIBIMVMWSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-35-25(34)20-9-4-5-10-22(20)30-24(33)21-17-29-23(19-8-3-2-7-18(19)21)31-13-15-32(16-14-31)26-27-11-6-12-28-26/h2-12,17H,13-16H2,1H3,(H,30,33).
What are the key properties of methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate?
methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate has a molecular weight of 468.52 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate is sourced from PubChem (CID 22334043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).