methyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate

C26H27Cl2FN6O2 — CID 11720888

IUPACmethyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)c(Cl)c4)nc(N4CCCC4C)n3)CC2)c(Cl)c1
InChIInChI=1S/C26H27Cl2FN6O2/c1-16-4-3-7-35(16)26-31-22(17-5-6-21(29)19(27)12-17)14-23(32-26)33-8-10-34(11-9-33)24-20(28)13-18(15-30-24)25(36)37-2/h5-6,12-16H,3-4,7-11H2,1-2H3
InChIKeyWUAIOZITNJMSPS-UHFFFAOYSA-N
MW545.45 g/mol
LogP5.09
Rot. Bonds5

About methyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate

methyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 11720888) has the molecular formula C26H27Cl2FN6O2 and a molecular weight of 545.45 g/mol. Its IUPAC name is methyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID11720888
Molecular FormulaC26H27Cl2FN6O2
Molecular Weight545.45 g/mol
Exact Mass544.16
IUPAC Namemethyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)c(Cl)c4)nc(N4CCCC4C)n3)CC2)c(Cl)c1
InChIInChI=1S/C26H27Cl2FN6O2/c1-16-4-3-7-35(16)26-31-22(17-5-6-21(29)19(27)12-17)14-23(32-26)33-8-10-34(11-9-33)24-20(28)13-18(15-30-24)25(36)37-2/h5-6,12-16H,3-4,7-11H2,1-2H3
InChIKeyWUAIOZITNJMSPS-UHFFFAOYSA-N
XLogP5.09
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.45
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole
CID 11856830
5-chloro-6-(2-(piperidin-1-yl)-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinic acid
CID 52942548
Methyl 2-(4-chlorophenyl)-3-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 51359798
methyl 5-chloro-6-(2-morpholino-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinate
CID 52948674
Methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate
CID 58972807
Methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 59191527
Methyl 6-[4-[6-(3-chloro-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59191615
Synthesis of 4-[[2-amino-6-(5-chloro-2-fluoro-phenyl)-3-isopropenyl-4-pyridyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
CID 118211146
Methyl 6-[4-(2-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 1483246
Methyl 3-[(3-chlorophenyl)methyl]-2-cyclohexylimidazo[1,2-a]pyridine-6-carboxylate
CID 51360003
Methyl 3-benzyl-2-(3-chlorophenyl)imidazo[1,2-a]pyridine-6-carboxylate
CID 53299381
Methyl 2-(3-chlorophenyl)-3-(cyclohexylmethyl)imidazo[1,2-a]pyridine-6-carboxylate
CID 53299385

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate (CID 11720888) is methyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)c(Cl)c4)nc(N4CCCC4C)n3)CC2)c(Cl)c1.
What is the InChIKey of methyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is WUAIOZITNJMSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2FN6O2/c1-16-4-3-7-35(16)26-31-22(17-5-6-21(29)19(27)12-17)14-23(32-26)33-8-10-34(11-9-33)24-20(28)13-18(15-30-24)25(36)37-2/h5-6,12-16H,3-4,7-11H2,1-2H3.
What are the key properties of methyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
methyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 545.45 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 11720888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).