butyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate

C23H25ClN6O3 — CID 145292179

IUPACbutyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4cnc(N)nc4)nc3c2)CC1
InChIInChI=1S/C23H25ClN6O3/c1-2-3-10-33-23(32)30-8-6-29(7-9-30)21(31)15-4-5-17-18(24)12-19(28-20(17)11-15)16-13-26-22(25)27-14-16/h4-5,11-14H,2-3,6-10H2,1H3,(H2,25,26,27)
InChIKeyRHNNWJCWLWNQAQ-UHFFFAOYSA-N
MW468.95 g/mol
LogP3.62
Rot. Bonds5

About butyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate

butyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate (PubChem CID 145292179) has the molecular formula C23H25ClN6O3 and a molecular weight of 468.95 g/mol. Its IUPAC name is butyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
PubChem CID145292179
Molecular FormulaC23H25ClN6O3
Molecular Weight468.95 g/mol
Exact Mass468.17
IUPAC Namebutyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4cnc(N)nc4)nc3c2)CC1
InChIInChI=1S/C23H25ClN6O3/c1-2-3-10-33-23(32)30-8-6-29(7-9-30)21(31)15-4-5-17-18(24)12-19(28-20(17)11-15)16-13-26-22(25)27-14-16/h4-5,11-14H,2-3,6-10H2,1H3,(H2,25,26,27)
InChIKeyRHNNWJCWLWNQAQ-UHFFFAOYSA-N
XLogP3.62
TPSA114.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.95
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propyl 4-[4-chloro-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 126754081
propyl 4-[4-chloro-2-(4-nitrosophenyl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292717
butyl 4-[4-chloro-2-(1-methylpyrazol-4-yl)quinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate
CID 145292842
propyl 4-[4-chloro-2-(4-fluoro-3-formylphenyl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 129029414
propyl 4-[4-chloro-2-[3-methyl-4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 126753641
3-iodopropyl 4-[2-(2-aminophenyl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
CID 129029139
butyl 4-[4-methyl-2-(3-methyl-1H-indol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292408
3-iodopropyl 4-[4-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292885
propyl 4-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 126753708
propyl 4-[4-chloro-2-(1,5-naphthyridin-3-yl)quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
CID 129029586
but-3-enyl 4-[4-chloro-2-[1-(oxetan-3-yl)pyrazol-4-yl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292533
propyl (2S)-2-amino-4-[4-chloro-2-[4-(methylaminomethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 163946750

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate (CID 145292179) is butyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4cnc(N)nc4)nc3c2)CC1.
What is the InChIKey of butyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate?
The InChIKey is RHNNWJCWLWNQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O3/c1-2-3-10-33-23(32)30-8-6-29(7-9-30)21(31)15-4-5-17-18(24)12-19(28-20(17)11-15)16-13-26-22(25)27-14-16/h4-5,11-14H,2-3,6-10H2,1H3,(H2,25,26,27).
What are the key properties of butyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate?
butyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate has a molecular weight of 468.95 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 145292179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).