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

C28H31Cl2FN6O2 — CID 11570511

IUPACethyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)c(Cl)c4)nc(N4CCCC4C)n3)[C@H](C)C2)c(Cl)c1
InChIInChI=1S/C28H31Cl2FN6O2/c1-4-39-27(38)20-13-22(30)26(32-15-20)35-10-11-36(18(3)16-35)25-14-24(19-7-8-23(31)21(29)12-19)33-28(34-25)37-9-5-6-17(37)2/h7-8,12-15,17-18H,4-6,9-11,16H2,1-3H3/t17?,18-/m1/s1
InChIKeyZWMJRDPHRRCLDF-QRWMCTBCSA-N
MW573.50 g/mol
LogP5.86
Rot. Bonds6

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

ethyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate (PubChem CID 11570511) has the molecular formula C28H31Cl2FN6O2 and a molecular weight of 573.50 g/mol. Its IUPAC name is ethyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
PubChem CID11570511
Molecular FormulaC28H31Cl2FN6O2
Molecular Weight573.50 g/mol
Exact Mass572.19
IUPAC Nameethyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)c(Cl)c4)nc(N4CCCC4C)n3)[C@H](C)C2)c(Cl)c1
InChIInChI=1S/C28H31Cl2FN6O2/c1-4-39-27(38)20-13-22(30)26(32-15-20)35-10-11-36(18(3)16-35)25-14-24(19-7-8-23(31)21(29)12-19)33-28(34-25)37-9-5-6-17(37)2/h7-8,12-15,17-18H,4-6,9-11,16H2,1-3H3/t17?,18-/m1/s1
InChIKeyZWMJRDPHRRCLDF-QRWMCTBCSA-N
XLogP5.86
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.50
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate (CID 11570511) is ethyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)c(Cl)c4)nc(N4CCCC4C)n3)[C@H](C)C2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is ZWMJRDPHRRCLDF-QRWMCTBCSA-N. The full InChI is InChI=1S/C28H31Cl2FN6O2/c1-4-39-27(38)20-13-22(30)26(32-15-20)35-10-11-36(18(3)16-35)25-14-24(19-7-8-23(31)21(29)12-19)33-28(34-25)37-9-5-6-17(37)2/h7-8,12-15,17-18H,4-6,9-11,16H2,1-3H3/t17?,18-/m1/s1.
What are the key properties of ethyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 573.50 g/mol, XLogP of 5.86, 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-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 11570511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).