[1-[[2-(4-cyclohexa-1,3-dien-1-ylpiperidin-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol

C21H28N4O2S — CID 149156432

IUPAC[1-[[2-(4-cyclohexa-1,3-dien-1-ylpiperidin-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
SMILESO=S1CCc2nc(N3CCC(C4=CC=CCC4)CC3)nc(NC3(CO)CC3)c21
InChIInChI=1S/C21H28N4O2S/c26-14-21(9-10-21)24-19-18-17(8-13-28(18)27)22-20(23-19)25-11-6-16(7-12-25)15-4-2-1-3-5-15/h1-2,4,16,26H,3,5-14H2,(H,22,23,24)
InChIKeyRQETZZLGSRKSEB-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.57
Rot. Bonds5

About [1-[[2-(4-cyclohexa-1,3-dien-1-ylpiperidin-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol

[1-[[2-(4-cyclohexa-1,3-dien-1-ylpiperidin-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (PubChem CID 149156432) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is [1-[[2-(4-cyclohexa-1,3-dien-1-ylpiperidin-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[[2-(4-cyclohexa-1,3-dien-1-ylpiperidin-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
PubChem CID149156432
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name[1-[[2-(4-cyclohexa-1,3-dien-1-ylpiperidin-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
SMILESO=S1CCc2nc(N3CCC(C4=CC=CCC4)CC3)nc(NC3(CO)CC3)c21
InChIInChI=1S/C21H28N4O2S/c26-14-21(9-10-21)24-19-18-17(8-13-28(18)27)22-20(23-19)25-11-6-16(7-12-25)15-4-2-1-3-5-15/h1-2,4,16,26H,3,5-14H2,(H,22,23,24)
InChIKeyRQETZZLGSRKSEB-UHFFFAOYSA-N
XLogP2.57
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[[2-(4-cyclohexa-1,3-dien-1-ylpiperidin-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol with MolForge

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Related Compounds

[1-[[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
CID 25267439
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-[[2-[4-(3-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
CID 25266376
[1-[[5-oxo-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
CID 25270930
2-[4-(2-fluorophenyl)piperidin-1-yl]-N-[1-(nitrosomethyl)cyclopropyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 88582862
[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-[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-[8-(4-bromophenyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
CID 70266833
[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-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol;4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzonitrile
CID 158535397
4-(3-fluoro-5-methylphenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
CID 58117706
1'-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-5-methylspiro[4a,5-dihydro-1H-3,1-benzoxazine-4,4'-piperidine]-2-one
CID 163787403

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(4-cyclohexa-1,3-dien-1-ylpiperidin-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
The IUPAC name of [1-[[2-(4-cyclohexa-1,3-dien-1-ylpiperidin-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (CID 149156432) is [1-[[2-(4-cyclohexa-1,3-dien-1-ylpiperidin-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol.
What is the SMILES notation for [1-[[2-(4-cyclohexa-1,3-dien-1-ylpiperidin-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
The canonical SMILES for [1-[[2-(4-cyclohexa-1,3-dien-1-ylpiperidin-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is O=S1CCc2nc(N3CCC(C4=CC=CCC4)CC3)nc(NC3(CO)CC3)c21.
What is the InChIKey of [1-[[2-(4-cyclohexa-1,3-dien-1-ylpiperidin-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
The InChIKey is RQETZZLGSRKSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c26-14-21(9-10-21)24-19-18-17(8-13-28(18)27)22-20(23-19)25-11-6-16(7-12-25)15-4-2-1-3-5-15/h1-2,4,16,26H,3,5-14H2,(H,22,23,24).
What are the key properties of [1-[[2-(4-cyclohexa-1,3-dien-1-ylpiperidin-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
[1-[[2-(4-cyclohexa-1,3-dien-1-ylpiperidin-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol has a molecular weight of 400.55 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(4-cyclohexa-1,3-dien-1-ylpiperidin-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is sourced from PubChem (CID 149156432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).