methyl 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-2-carboxylate

C28H33FN6O2 — CID 59168377

IUPACmethyl 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C)c(N2CCN(c3cc(-c4ccc(F)cc4)nc(N4CCC[C@H]4C)n3)[C@H](C)C2)n1
InChIInChI=1S/C28H33FN6O2/c1-18-7-12-23(27(36)37-4)30-26(18)33-14-15-34(20(3)17-33)25-16-24(21-8-10-22(29)11-9-21)31-28(32-25)35-13-5-6-19(35)2/h7-12,16,19-20H,5-6,13-15,17H2,1-4H3/t19-,20-/m1/s1
InChIKeyVUDFOJREGRKFDQ-WOJBJXKFSA-N
MW504.61 g/mol
LogP4.48
Rot. Bonds5

About methyl 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-2-carboxylate

methyl 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-2-carboxylate (PubChem CID 59168377) has the molecular formula C28H33FN6O2 and a molecular weight of 504.61 g/mol. Its IUPAC name is methyl 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-2-carboxylate
PubChem CID59168377
Molecular FormulaC28H33FN6O2
Molecular Weight504.61 g/mol
Exact Mass504.26
IUPAC Namemethyl 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C)c(N2CCN(c3cc(-c4ccc(F)cc4)nc(N4CCC[C@H]4C)n3)[C@H](C)C2)n1
InChIInChI=1S/C28H33FN6O2/c1-18-7-12-23(27(36)37-4)30-26(18)33-14-15-34(20(3)17-33)25-16-24(21-8-10-22(29)11-9-21)31-28(32-25)35-13-5-6-19(35)2/h7-12,16,19-20H,5-6,13-15,17H2,1-4H3/t19-,20-/m1/s1
InChIKeyVUDFOJREGRKFDQ-WOJBJXKFSA-N
XLogP4.48
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-2-carboxylate?
The IUPAC name of methyl 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-2-carboxylate (CID 59168377) is methyl 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-2-carboxylate is COC(=O)c1ccc(C)c(N2CCN(c3cc(-c4ccc(F)cc4)nc(N4CCC[C@H]4C)n3)[C@H](C)C2)n1.
What is the InChIKey of methyl 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-2-carboxylate?
The InChIKey is VUDFOJREGRKFDQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C28H33FN6O2/c1-18-7-12-23(27(36)37-4)30-26(18)33-14-15-34(20(3)17-33)25-16-24(21-8-10-22(29)11-9-21)31-28(32-25)35-13-5-6-19(35)2/h7-12,16,19-20H,5-6,13-15,17H2,1-4H3/t19-,20-/m1/s1.
What are the key properties of methyl 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-2-carboxylate?
methyl 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-2-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-2-carboxylate is sourced from PubChem (CID 59168377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).