[1-[[2-[4-(2,3-dihydro-1H-inden-5-yl)piperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

C27H36N4O2S — CID 176868149

IUPAC[1-[[2-[4-(2,3-dihydro-1H-inden-5-yl)piperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESO=S1CCCCc2nc(N3CCC(c4ccc5c(c4)CCC5)CC3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C27H36N4O2S/c32-18-27(12-4-13-27)30-25-24-23(7-1-2-16-34(24)33)28-26(29-25)31-14-10-20(11-15-31)22-9-8-19-5-3-6-21(19)17-22/h8-9,17,20,32H,1-7,10-16,18H2,(H,28,29,30)
InChIKeyQOANREZGOMTMCT-UHFFFAOYSA-N
MW480.68 g/mol
LogP4.12
Rot. Bonds5

About [1-[[2-[4-(2,3-dihydro-1H-inden-5-yl)piperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

[1-[[2-[4-(2,3-dihydro-1H-inden-5-yl)piperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (PubChem CID 176868149) has the molecular formula C27H36N4O2S and a molecular weight of 480.68 g/mol. Its IUPAC name is [1-[[2-[4-(2,3-dihydro-1H-inden-5-yl)piperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[[2-[4-(2,3-dihydro-1H-inden-5-yl)piperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
PubChem CID176868149
Molecular FormulaC27H36N4O2S
Molecular Weight480.68 g/mol
Exact Mass480.26
IUPAC Name[1-[[2-[4-(2,3-dihydro-1H-inden-5-yl)piperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESO=S1CCCCc2nc(N3CCC(c4ccc5c(c4)CCC5)CC3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C27H36N4O2S/c32-18-27(12-4-13-27)30-25-24-23(7-1-2-16-34(24)33)28-26(29-25)31-14-10-20(11-15-31)22-9-8-19-5-3-6-21(19)17-22/h8-9,17,20,32H,1-7,10-16,18H2,(H,28,29,30)
InChIKeyQOANREZGOMTMCT-UHFFFAOYSA-N
XLogP4.12
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.68
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[[2-[4-(2,3-dihydro-1H-inden-5-yl)piperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol with MolForge

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Related Compounds

[1-[[2-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)piperidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867136
[1-[[(5S)-2-[4-(2,3-dihydro-1H-inden-5-yl)piperidin-1-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868267
[1-[[2-[4-(2,3-dihydro-1H-inden-5-yl)piperidin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866569
[1-[[2-[4-(2,4-diazabicyclo[4.2.0]octa-1,3,5-trien-3-yl)piperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867773
[1-[[2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866888
[1-[[2-[4-(3-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
CID 25266376
4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile
CID 25267792
[1-[[(5S)-2-[5-(4-chlorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868200
[1-[[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866603
(1S)-5-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)piperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176868451
[1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866638
[1-[[2-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176869013

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[4-(2,3-dihydro-1H-inden-5-yl)piperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The IUPAC name of [1-[[2-[4-(2,3-dihydro-1H-inden-5-yl)piperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (CID 176868149) is [1-[[2-[4-(2,3-dihydro-1H-inden-5-yl)piperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[[2-[4-(2,3-dihydro-1H-inden-5-yl)piperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The canonical SMILES for [1-[[2-[4-(2,3-dihydro-1H-inden-5-yl)piperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is O=S1CCCCc2nc(N3CCC(c4ccc5c(c4)CCC5)CC3)nc(NC3(CO)CCC3)c21.
What is the InChIKey of [1-[[2-[4-(2,3-dihydro-1H-inden-5-yl)piperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The InChIKey is QOANREZGOMTMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2S/c32-18-27(12-4-13-27)30-25-24-23(7-1-2-16-34(24)33)28-26(29-25)31-14-10-20(11-15-31)22-9-8-19-5-3-6-21(19)17-22/h8-9,17,20,32H,1-7,10-16,18H2,(H,28,29,30).
What are the key properties of [1-[[2-[4-(2,3-dihydro-1H-inden-5-yl)piperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
[1-[[2-[4-(2,3-dihydro-1H-inden-5-yl)piperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol has a molecular weight of 480.68 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[4-(2,3-dihydro-1H-inden-5-yl)piperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176868149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).