5-chloro-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine

C25H31ClN4O3S — CID 54589231

IUPAC5-chloro-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine
SMILESCCCS(=O)(=O)N1CC=C(c2ccc3c(c2)CC(C2CCN(c4ncc(Cl)cn4)CC2)O3)CC1
InChIInChI=1S/C25H31ClN4O3S/c1-2-13-34(31,32)30-11-7-18(8-12-30)20-3-4-23-21(14-20)15-24(33-23)19-5-9-29(10-6-19)25-27-16-22(26)17-28-25/h3-4,7,14,16-17,19,24H,2,5-6,8-13,15H2,1H3
InChIKeyXDKCOMGVQZUKBN-UHFFFAOYSA-N
MW503.07 g/mol
LogP4.18
Rot. Bonds6

About 5-chloro-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine

5-chloro-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine (PubChem CID 54589231) has the molecular formula C25H31ClN4O3S and a molecular weight of 503.07 g/mol. Its IUPAC name is 5-chloro-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine
PubChem CID54589231
Molecular FormulaC25H31ClN4O3S
Molecular Weight503.07 g/mol
Exact Mass502.18
IUPAC Name5-chloro-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine
SMILESCCCS(=O)(=O)N1CC=C(c2ccc3c(c2)CC(C2CCN(c4ncc(Cl)cn4)CC2)O3)CC1
InChIInChI=1S/C25H31ClN4O3S/c1-2-13-34(31,32)30-11-7-18(8-12-30)20-3-4-23-21(14-20)15-24(33-23)19-5-9-29(10-6-19)25-27-16-22(26)17-28-25/h3-4,7,14,16-17,19,24H,2,5-6,8-13,15H2,1H3
InChIKeyXDKCOMGVQZUKBN-UHFFFAOYSA-N
XLogP4.18
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.07
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-chloro-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol
CID 54589149
2-[4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-propylpyrimidine
CID 54589151
5-Propyl-2-[4-[5-(4-propylsulfonylpiperazin-1-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine
CID 54589190
2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine
CID 54589230
3-[[4-[4,7-difluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol
CID 54589269
4-[[4-[4,7-difluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol
CID 54589270
5-cyclopropyl-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine
CID 68211518
5-propyl-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine
CID 68211526
2-[4-[4-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-propylpyrimidine
CID 68211777
3-[[4-[2-methyl-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-3H-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol
CID 68211779
3-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol
CID 68211781
2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 68211784

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine (CID 54589231) is 5-chloro-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine is CCCS(=O)(=O)N1CC=C(c2ccc3c(c2)CC(C2CCN(c4ncc(Cl)cn4)CC2)O3)CC1.
What is the InChIKey of 5-chloro-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine?
The InChIKey is XDKCOMGVQZUKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O3S/c1-2-13-34(31,32)30-11-7-18(8-12-30)20-3-4-23-21(14-20)15-24(33-23)19-5-9-29(10-6-19)25-27-16-22(26)17-28-25/h3-4,7,14,16-17,19,24H,2,5-6,8-13,15H2,1H3.
What are the key properties of 5-chloro-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine?
5-chloro-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine has a molecular weight of 503.07 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 54589231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).