1-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol

C26H29ClN4O2S — CID 178120917

IUPAC1-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol
SMILESOCC(O)c1ccc(Nc2nc(N3CCC(c4ccc(Cl)cc4)CC3)nc3c2SCCC3)cc1
InChIInChI=1S/C26H29ClN4O2S/c27-20-7-3-17(4-8-20)18-11-13-31(14-12-18)26-29-22-2-1-15-34-24(22)25(30-26)28-21-9-5-19(6-10-21)23(33)16-32/h3-10,18,23,32-33H,1-2,11-16H2,(H,28,29,30)
InChIKeyZIPNQCJHRSKQNV-UHFFFAOYSA-N
MW497.06 g/mol
LogP5.32
Rot. Bonds6

About 1-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol

1-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol (PubChem CID 178120917) has the molecular formula C26H29ClN4O2S and a molecular weight of 497.06 g/mol. Its IUPAC name is 1-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol
PubChem CID178120917
Molecular FormulaC26H29ClN4O2S
Molecular Weight497.06 g/mol
Exact Mass496.17
IUPAC Name1-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol
SMILESOCC(O)c1ccc(Nc2nc(N3CCC(c4ccc(Cl)cc4)CC3)nc3c2SCCC3)cc1
InChIInChI=1S/C26H29ClN4O2S/c27-20-7-3-17(4-8-20)18-11-13-31(14-12-18)26-29-22-2-1-15-34-24(22)25(30-26)28-21-9-5-19(6-10-21)23(33)16-32/h3-10,18,23,32-33H,1-2,11-16H2,(H,28,29,30)
InChIKeyZIPNQCJHRSKQNV-UHFFFAOYSA-N
XLogP5.32
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.06
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol 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

2-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide
CID 178121001
2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol
CID 178120913
2-[4-[[(5R)-2-[3-(4-chlorophenyl)pyrrolidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 178120964
[1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrostannolo[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
CID 144535672
N-phenyl-2-(4-phenylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 11956657
2-[4-[[(5R)-2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid
CID 178120870
2-[4-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 178121004
1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-(4-fluorophenyl)-2-methylpropan-2-ol
CID 25266044
[1-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]methylamino]cyclobutyl]methanol
CID 143791773
methyl 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate
CID 178120921
2-[[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 143792282
2-(3-chlorophenyl)-N-[4-(tetrazolidin-5-ylmethyl)phenyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine
CID 165414768

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol?
The IUPAC name of 1-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol (CID 178120917) is 1-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol.
What is the SMILES notation for 1-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol?
The canonical SMILES for 1-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol is OCC(O)c1ccc(Nc2nc(N3CCC(c4ccc(Cl)cc4)CC3)nc3c2SCCC3)cc1.
What is the InChIKey of 1-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol?
The InChIKey is ZIPNQCJHRSKQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2S/c27-20-7-3-17(4-8-20)18-11-13-31(14-12-18)26-29-22-2-1-15-34-24(22)25(30-26)28-21-9-5-19(6-10-21)23(33)16-32/h3-10,18,23,32-33H,1-2,11-16H2,(H,28,29,30).
What are the key properties of 1-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol?
1-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol has a molecular weight of 497.06 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol is sourced from PubChem (CID 178120917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).