5-propyl-2-[4-[5-(4-propylsulfonylpiperazin-1-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine

C27H39N5O3S — CID 54589190

IUPAC5-propyl-2-[4-[5-(4-propylsulfonylpiperazin-1-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine
SMILESCCCc1cnc(N2CCC(C3Cc4cc(N5CCN(S(=O)(=O)CCC)CC5)ccc4O3)CC2)nc1
InChIInChI=1S/C27H39N5O3S/c1-3-5-21-19-28-27(29-20-21)31-10-8-22(9-11-31)26-18-23-17-24(6-7-25(23)35-26)30-12-14-32(15-13-30)36(33,34)16-4-2/h6-7,17,19-20,22,26H,3-5,8-16,18H2,1-2H3
InChIKeyZOWRPEAJYNOQHD-UHFFFAOYSA-N
MW513.71 g/mol
LogP3.51
Rot. Bonds8

About 5-propyl-2-[4-[5-(4-propylsulfonylpiperazin-1-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine

5-propyl-2-[4-[5-(4-propylsulfonylpiperazin-1-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine (PubChem CID 54589190) has the molecular formula C27H39N5O3S and a molecular weight of 513.71 g/mol. Its IUPAC name is 5-propyl-2-[4-[5-(4-propylsulfonylpiperazin-1-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-propyl-2-[4-[5-(4-propylsulfonylpiperazin-1-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine
PubChem CID54589190
Molecular FormulaC27H39N5O3S
Molecular Weight513.71 g/mol
Exact Mass513.28
IUPAC Name5-propyl-2-[4-[5-(4-propylsulfonylpiperazin-1-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine
SMILESCCCc1cnc(N2CCC(C3Cc4cc(N5CCN(S(=O)(=O)CCC)CC5)ccc4O3)CC2)nc1
InChIInChI=1S/C27H39N5O3S/c1-3-5-21-19-28-27(29-20-21)31-10-8-22(9-11-31)26-18-23-17-24(6-7-25(23)35-26)30-12-14-32(15-13-30)36(33,34)16-4-2/h6-7,17,19-20,22,26H,3-5,8-16,18H2,1-2H3
InChIKeyZOWRPEAJYNOQHD-UHFFFAOYSA-N
XLogP3.51
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.71
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-propyl-2-[4-[5-(4-propylsulfonylpiperazin-1-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-propyl-2-[4-[5-(4-propylsulfonylpiperazin-1-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine (CID 54589190) is 5-propyl-2-[4-[5-(4-propylsulfonylpiperazin-1-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-propyl-2-[4-[5-(4-propylsulfonylpiperazin-1-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-propyl-2-[4-[5-(4-propylsulfonylpiperazin-1-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine is CCCc1cnc(N2CCC(C3Cc4cc(N5CCN(S(=O)(=O)CCC)CC5)ccc4O3)CC2)nc1.
What is the InChIKey of 5-propyl-2-[4-[5-(4-propylsulfonylpiperazin-1-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine?
The InChIKey is ZOWRPEAJYNOQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O3S/c1-3-5-21-19-28-27(29-20-21)31-10-8-22(9-11-31)26-18-23-17-24(6-7-25(23)35-26)30-12-14-32(15-13-30)36(33,34)16-4-2/h6-7,17,19-20,22,26H,3-5,8-16,18H2,1-2H3.
What are the key properties of 5-propyl-2-[4-[5-(4-propylsulfonylpiperazin-1-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine?
5-propyl-2-[4-[5-(4-propylsulfonylpiperazin-1-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine has a molecular weight of 513.71 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-2-[4-[5-(4-propylsulfonylpiperazin-1-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 54589190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).