ethyl 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate

C27H30ClFN6O2 — CID 11577293

IUPACethyl 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)cc4)nc(N4CCCC4)n3)[C@H](C)C2)c(Cl)c1
InChIInChI=1S/C27H30ClFN6O2/c1-3-37-26(36)20-14-22(28)25(30-16-20)34-12-13-35(18(2)17-34)24-15-23(19-6-8-21(29)9-7-19)31-27(32-24)33-10-4-5-11-33/h6-9,14-16,18H,3-5,10-13,17H2,1-2H3/t18-/m1/s1
InChIKeyKMQTZSIVDWHEQE-GOSISDBHSA-N
MW525.03 g/mol
LogP4.82
Rot. Bonds6

About ethyl 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate (PubChem CID 11577293) has the molecular formula C27H30ClFN6O2 and a molecular weight of 525.03 g/mol. Its IUPAC name is ethyl 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
PubChem CID11577293
Molecular FormulaC27H30ClFN6O2
Molecular Weight525.03 g/mol
Exact Mass524.21
IUPAC Nameethyl 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)cc4)nc(N4CCCC4)n3)[C@H](C)C2)c(Cl)c1
InChIInChI=1S/C27H30ClFN6O2/c1-3-37-26(36)20-14-22(28)25(30-16-20)34-12-13-35(18(2)17-34)24-15-23(19-6-8-21(29)9-7-19)31-27(32-24)33-10-4-5-11-33/h6-9,14-16,18H,3-5,10-13,17H2,1-2H3/t18-/m1/s1
InChIKeyKMQTZSIVDWHEQE-GOSISDBHSA-N
XLogP4.82
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate (CID 11577293) is ethyl 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)cc4)nc(N4CCCC4)n3)[C@H](C)C2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is KMQTZSIVDWHEQE-GOSISDBHSA-N. The full InChI is InChI=1S/C27H30ClFN6O2/c1-3-37-26(36)20-14-22(28)25(30-16-20)34-12-13-35(18(2)17-34)24-15-23(19-6-8-21(29)9-7-19)31-27(32-24)33-10-4-5-11-33/h6-9,14-16,18H,3-5,10-13,17H2,1-2H3/t18-/m1/s1.
What are the key properties of ethyl 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 525.03 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 11577293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).