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

C28H40N4O3S — CID 71287378

IUPAC5-propyl-2-[4-[5-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine
SMILESCCCc1cnc(N2CCC(C3Cc4cc(C5CCN(S(=O)(=O)CCC)CC5)ccc4O3)CC2)nc1
InChIInChI=1S/C28H40N4O3S/c1-3-5-21-19-29-28(30-20-21)31-12-8-23(9-13-31)27-18-25-17-24(6-7-26(25)35-27)22-10-14-32(15-11-22)36(33,34)16-4-2/h6-7,17,19-20,22-23,27H,3-5,8-16,18H2,1-2H3
InChIKeyVUSKVLRLUSEHMP-UHFFFAOYSA-N
MW512.72 g/mol
LogP4.57
Rot. Bonds8

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

5-propyl-2-[4-[5-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine (PubChem CID 71287378) has the molecular formula C28H40N4O3S and a molecular weight of 512.72 g/mol. Its IUPAC name is 5-propyl-2-[4-[5-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-propyl-2-[4-[5-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine
PubChem CID71287378
Molecular FormulaC28H40N4O3S
Molecular Weight512.72 g/mol
Exact Mass512.28
IUPAC Name5-propyl-2-[4-[5-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine
SMILESCCCc1cnc(N2CCC(C3Cc4cc(C5CCN(S(=O)(=O)CCC)CC5)ccc4O3)CC2)nc1
InChIInChI=1S/C28H40N4O3S/c1-3-5-21-19-29-28(30-20-21)31-12-8-23(9-13-31)27-18-25-17-24(6-7-26(25)35-27)22-10-14-32(15-11-22)36(33,34)16-4-2/h6-7,17,19-20,22-23,27H,3-5,8-16,18H2,1-2H3
InChIKeyVUSKVLRLUSEHMP-UHFFFAOYSA-N
XLogP4.57
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.72
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-propyl-2-[4-[5-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-propyl-2-[4-[5-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine (CID 71287378) is 5-propyl-2-[4-[5-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-propyl-2-[4-[5-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-propyl-2-[4-[5-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine is CCCc1cnc(N2CCC(C3Cc4cc(C5CCN(S(=O)(=O)CCC)CC5)ccc4O3)CC2)nc1.
What is the InChIKey of 5-propyl-2-[4-[5-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine?
The InChIKey is VUSKVLRLUSEHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3S/c1-3-5-21-19-29-28(30-20-21)31-12-8-23(9-13-31)27-18-25-17-24(6-7-26(25)35-27)22-10-14-32(15-11-22)36(33,34)16-4-2/h6-7,17,19-20,22-23,27H,3-5,8-16,18H2,1-2H3.
What are the key properties of 5-propyl-2-[4-[5-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine?
5-propyl-2-[4-[5-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine has a molecular weight of 512.72 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-2-[4-[5-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 71287378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).