[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

C20H26ClN7O2S — CID 176868918

IUPAC[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESO=[S@@]1CCCc2nc(N3CCN(c4ncc(Cl)cn4)CC3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C20H26ClN7O2S/c21-14-11-22-18(23-12-14)27-6-8-28(9-7-27)19-24-15-3-1-10-31(30)16(15)17(25-19)26-20(13-29)4-2-5-20/h11-12,29H,1-10,13H2,(H,24,25,26)/t31-/m1/s1
InChIKeyAQUNGKZPKDMCLB-WJOKGBTCSA-N
MW464.00 g/mol
LogP1.63
Rot. Bonds5

About [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (PubChem CID 176868918) has the molecular formula C20H26ClN7O2S and a molecular weight of 464.00 g/mol. Its IUPAC name is [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
PubChem CID176868918
Molecular FormulaC20H26ClN7O2S
Molecular Weight464.00 g/mol
Exact Mass463.16
IUPAC Name[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESO=[S@@]1CCCc2nc(N3CCN(c4ncc(Cl)cn4)CC3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C20H26ClN7O2S/c21-14-11-22-18(23-12-14)27-6-8-28(9-7-27)19-24-15-3-1-10-31(30)16(15)17(25-19)26-20(13-29)4-2-5-20/h11-12,29H,1-10,13H2,(H,24,25,26)/t31-/m1/s1
InChIKeyAQUNGKZPKDMCLB-WJOKGBTCSA-N
XLogP1.63
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.00
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol with MolForge

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Related Compounds

[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
[1-[[2-[2-(5-chloropyrimidin-2-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866456
[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-5-fluoro-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868083
[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-5-fluoro-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866385
[1-[[2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866997
[1-[[(5S)-2-[5-(5-chloropyrimidin-2-yl)-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 176867014
[1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868875
[1-[[2-[2-(4-chlorophenyl)-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 176866487
[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-[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-(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
[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

Frequently Asked Questions

What is the IUPAC name of [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The IUPAC name of [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (CID 176868918) is [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The canonical SMILES for [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is O=[S@@]1CCCc2nc(N3CCN(c4ncc(Cl)cn4)CC3)nc(NC3(CO)CCC3)c21.
What is the InChIKey of [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The InChIKey is AQUNGKZPKDMCLB-WJOKGBTCSA-N. The full InChI is InChI=1S/C20H26ClN7O2S/c21-14-11-22-18(23-12-14)27-6-8-28(9-7-27)19-24-15-3-1-10-31(30)16(15)17(25-19)26-20(13-29)4-2-5-20/h11-12,29H,1-10,13H2,(H,24,25,26)/t31-/m1/s1.
What are the key properties of [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol has a molecular weight of 464.00 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176868918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).