methyl 6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate

C26H29ClFN7O3 — CID 59168363

IUPACmethyl 6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)cc4)nc(N4CCOC[C@H]4C)n3)[C@H](C)C2)c(Cl)n1
InChIInChI=1S/C26H29ClFN7O3/c1-16-14-33(24-23(27)30-21(13-29-24)25(36)37-3)8-9-34(16)22-12-20(18-4-6-19(28)7-5-18)31-26(32-22)35-10-11-38-15-17(35)2/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3/t16-,17-/m1/s1
InChIKeyWNPYMUCOAKCZPB-IAGOWNOFSA-N
MW542.02 g/mol
LogP3.45
Rot. Bonds5

About methyl 6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate

methyl 6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 59168363) has the molecular formula C26H29ClFN7O3 and a molecular weight of 542.02 g/mol. Its IUPAC name is methyl 6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate
PubChem CID59168363
Molecular FormulaC26H29ClFN7O3
Molecular Weight542.02 g/mol
Exact Mass541.20
IUPAC Namemethyl 6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)cc4)nc(N4CCOC[C@H]4C)n3)[C@H](C)C2)c(Cl)n1
InChIInChI=1S/C26H29ClFN7O3/c1-16-14-33(24-23(27)30-21(13-29-24)25(36)37-3)8-9-34(16)22-12-20(18-4-6-19(28)7-5-18)31-26(32-22)35-10-11-38-15-17(35)2/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3/t16-,17-/m1/s1
InChIKeyWNPYMUCOAKCZPB-IAGOWNOFSA-N
XLogP3.45
TPSA96.81 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.02
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate (CID 59168363) is methyl 6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)cc4)nc(N4CCOC[C@H]4C)n3)[C@H](C)C2)c(Cl)n1.
What is the InChIKey of methyl 6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is WNPYMUCOAKCZPB-IAGOWNOFSA-N. The full InChI is InChI=1S/C26H29ClFN7O3/c1-16-14-33(24-23(27)30-21(13-29-24)25(36)37-3)8-9-34(16)22-12-20(18-4-6-19(28)7-5-18)31-26(32-22)35-10-11-38-15-17(35)2/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of methyl 6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate?
methyl 6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 542.02 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 59168363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).