ethane;methyl 3-(1-methoxyethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate

C29H45N5O4 — CID 143530072

IUPACethane;methyl 3-(1-methoxyethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate
SMILESCC.CC.COC(=O)C1(C(C)OC)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C25H33N5O4.2C2H6/c1-19(33-2)25(24(32)34-3)9-12-28(18-25)17-22(31)30-15-13-29(14-16-30)21-7-5-20(6-8-21)23-26-10-4-11-27-23;2*1-2/h4-8,10-11,19H,9,12-18H2,1-3H3;2*1-2H3
InChIKeyLQJCRFOSBUPQOV-UHFFFAOYSA-N
MW527.71 g/mol
LogP3.74
Rot. Bonds7

About ethane;methyl 3-(1-methoxyethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate

ethane;methyl 3-(1-methoxyethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate (PubChem CID 143530072) has the molecular formula C29H45N5O4 and a molecular weight of 527.71 g/mol. Its IUPAC name is ethane;methyl 3-(1-methoxyethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-(1-methoxyethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate
PubChem CID143530072
Molecular FormulaC29H45N5O4
Molecular Weight527.71 g/mol
Exact Mass527.35
IUPAC Nameethane;methyl 3-(1-methoxyethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate
SMILESCC.CC.COC(=O)C1(C(C)OC)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C25H33N5O4.2C2H6/c1-19(33-2)25(24(32)34-3)9-12-28(18-25)17-22(31)30-15-13-29(14-16-30)21-7-5-20(6-8-21)23-26-10-4-11-27-23;2*1-2/h4-8,10-11,19H,9,12-18H2,1-3H3;2*1-2H3
InChIKeyLQJCRFOSBUPQOV-UHFFFAOYSA-N
XLogP3.74
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.71
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(diethylamino)-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;methyl formate
CID 143530105
N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]formamide
CID 150527154
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 7257545
(3S)-N-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide
CID 24866811
2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone
CID 25134118
2-[(3S)-3-[[(3-pyridin-4-yl-1H-indazol-5-yl)amino]methoxymethyl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone
CID 143815086
2-[(3S)-3-(3-imidazol-1-ylthiophen-2-yl)pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone
CID 175218203
(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
CID 24866313
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995439
2-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine
CID 70794404
3-(2-methyl-4-pyridinyl)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135306776

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(1-methoxyethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethane;methyl 3-(1-methoxyethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate (CID 143530072) is ethane;methyl 3-(1-methoxyethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethane;methyl 3-(1-methoxyethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethane;methyl 3-(1-methoxyethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate is CC.CC.COC(=O)C1(C(C)OC)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1.
What is the InChIKey of ethane;methyl 3-(1-methoxyethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate?
The InChIKey is LQJCRFOSBUPQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4.2C2H6/c1-19(33-2)25(24(32)34-3)9-12-28(18-25)17-22(31)30-15-13-29(14-16-30)21-7-5-20(6-8-21)23-26-10-4-11-27-23;2*1-2/h4-8,10-11,19H,9,12-18H2,1-3H3;2*1-2H3.
What are the key properties of ethane;methyl 3-(1-methoxyethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate?
ethane;methyl 3-(1-methoxyethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate has a molecular weight of 527.71 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(1-methoxyethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 143530072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).