[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

C27H36N4O2S — CID 176868267

IUPAC[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
SMILESCC1(C)Cc2nc(N3CCC(c4ccc5c(c4)CCC5)CC3)nc(NC3(CO)CCC3)c2[S@]1=O
InChIInChI=1S/C27H36N4O2S/c1-26(2)16-22-23(34(26)33)24(30-27(17-32)11-4-12-27)29-25(28-22)31-13-9-19(10-14-31)21-8-7-18-5-3-6-20(18)15-21/h7-8,15,19,32H,3-6,9-14,16-17H2,1-2H3,(H,28,29,30)/t34-/m1/s1
InChIKeyJLBYQVHVTMFJCL-UUWRZZSWSA-N
MW480.68 g/mol
LogP4.12
Rot. Bonds5

About [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

[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 (PubChem CID 176868267) has the molecular formula C27H36N4O2S and a molecular weight of 480.68 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176868267
Molecular FormulaC27H36N4O2S
Molecular Weight480.68 g/mol
Exact Mass480.26
IUPAC Name[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
SMILESCC1(C)Cc2nc(N3CCC(c4ccc5c(c4)CCC5)CC3)nc(NC3(CO)CCC3)c2[S@]1=O
InChIInChI=1S/C27H36N4O2S/c1-26(2)16-22-23(34(26)33)24(30-27(17-32)11-4-12-27)29-25(28-22)31-13-9-19(10-14-31)21-8-7-18-5-3-6-20(18)15-21/h7-8,15,19,32H,3-6,9-14,16-17H2,1-2H3,(H,28,29,30)/t34-/m1/s1
InChIKeyJLBYQVHVTMFJCL-UUWRZZSWSA-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-[[(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 with MolForge

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Related Compounds

[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
[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-[[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-[[6,6-dimethyl-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867933
[1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868736
[1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866502
[1-[[6,6-difluoro-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176869157
[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-[[5-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)piperidin-1-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
CID 176867449
(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-[[(5R)-2-[4-(4-chlorophenyl)piperidin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868702

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(C)Cc2nc(N3CCC(c4ccc5c(c4)CCC5)CC3)nc(NC3(CO)CCC3)c2[S@]1=O.
What is the InChIKey of [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?
The InChIKey is JLBYQVHVTMFJCL-UUWRZZSWSA-N. The full InChI is InChI=1S/C27H36N4O2S/c1-26(2)16-22-23(34(26)33)24(30-27(17-32)11-4-12-27)29-25(28-22)31-13-9-19(10-14-31)21-8-7-18-5-3-6-20(18)15-21/h7-8,15,19,32H,3-6,9-14,16-17H2,1-2H3,(H,28,29,30)/t34-/m1/s1.
What are the key properties of [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?
[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 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-[[(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 is sourced from PubChem (CID 176868267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).