2-[[2-(4-chlorophenyl)-3-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-(oxolan-3-ylmethyl)amino]ethanesulfonic acid

C28H38ClN5O5S — CID 177022272

IUPAC2-[[2-(4-chlorophenyl)-3-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-(oxolan-3-ylmethyl)amino]ethanesulfonic acid
SMILESCC1CCc2ncnc(N3CCN(C(=O)C(CN(CCS(=O)(=O)O)CC4CCOC4)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C28H38ClN5O5S/c1-20-2-7-25-26(20)27(31-19-30-25)33-9-11-34(12-10-33)28(35)24(22-3-5-23(29)6-4-22)17-32(13-15-40(36,37)38)16-21-8-14-39-18-21/h3-6,19-21,24H,2,7-18H2,1H3,(H,36,37,38)
InChIKeyORUBISZINMACAK-UHFFFAOYSA-N
MW592.16 g/mol
LogP2.84
Rot. Bonds10

About 2-[[2-(4-chlorophenyl)-3-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-(oxolan-3-ylmethyl)amino]ethanesulfonic acid

2-[[2-(4-chlorophenyl)-3-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-(oxolan-3-ylmethyl)amino]ethanesulfonic acid (PubChem CID 177022272) has the molecular formula C28H38ClN5O5S and a molecular weight of 592.16 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-3-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-(oxolan-3-ylmethyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-3-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-(oxolan-3-ylmethyl)amino]ethanesulfonic acid
PubChem CID177022272
Molecular FormulaC28H38ClN5O5S
Molecular Weight592.16 g/mol
Exact Mass591.23
IUPAC Name2-[[2-(4-chlorophenyl)-3-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-(oxolan-3-ylmethyl)amino]ethanesulfonic acid
SMILESCC1CCc2ncnc(N3CCN(C(=O)C(CN(CCS(=O)(=O)O)CC4CCOC4)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C28H38ClN5O5S/c1-20-2-7-25-26(20)27(31-19-30-25)33-9-11-34(12-10-33)28(35)24(22-3-5-23(29)6-4-22)17-32(13-15-40(36,37)38)16-21-8-14-39-18-21/h3-6,19-21,24H,2,7-18H2,1H3,(H,36,37,38)
InChIKeyORUBISZINMACAK-UHFFFAOYSA-N
XLogP2.84
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.16
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-3-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-(oxolan-3-ylmethyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[[2-(4-chlorophenyl)-3-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-(oxolan-3-ylmethyl)amino]ethanesulfonic acid (CID 177022272) is 2-[[2-(4-chlorophenyl)-3-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-(oxolan-3-ylmethyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-3-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-(oxolan-3-ylmethyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-3-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-(oxolan-3-ylmethyl)amino]ethanesulfonic acid is CC1CCc2ncnc(N3CCN(C(=O)C(CN(CCS(=O)(=O)O)CC4CCOC4)c4ccc(Cl)cc4)CC3)c21.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-3-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-(oxolan-3-ylmethyl)amino]ethanesulfonic acid?
The InChIKey is ORUBISZINMACAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN5O5S/c1-20-2-7-25-26(20)27(31-19-30-25)33-9-11-34(12-10-33)28(35)24(22-3-5-23(29)6-4-22)17-32(13-15-40(36,37)38)16-21-8-14-39-18-21/h3-6,19-21,24H,2,7-18H2,1H3,(H,36,37,38).
What are the key properties of 2-[[2-(4-chlorophenyl)-3-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-(oxolan-3-ylmethyl)amino]ethanesulfonic acid?
2-[[2-(4-chlorophenyl)-3-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-(oxolan-3-ylmethyl)amino]ethanesulfonic acid has a molecular weight of 592.16 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-3-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-(oxolan-3-ylmethyl)amino]ethanesulfonic acid is sourced from PubChem (CID 177022272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).