[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

C21H24ClFN6O2S — CID 176868083

IUPAC[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
SMILESO=[S@@]1CCCc2nc(N3CCC(c4ncc(Cl)cn4)=C(F)C3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C21H24ClFN6O2S/c22-13-9-24-18(25-10-13)14-4-7-29(11-15(14)23)20-26-16-3-1-8-32(31)17(16)19(27-20)28-21(12-30)5-2-6-21/h9-10,30H,1-8,11-12H2,(H,26,27,28)/t32-/m1/s1
InChIKeyIFNUELTYULGQSH-JGCGQSQUSA-N
MW478.98 g/mol
LogP2.89
Rot. Bonds5

About [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

[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 (PubChem CID 176868083) has the molecular formula C21H24ClFN6O2S and a molecular weight of 478.98 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176868083
Molecular FormulaC21H24ClFN6O2S
Molecular Weight478.98 g/mol
Exact Mass478.14
IUPAC Name[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
SMILESO=[S@@]1CCCc2nc(N3CCC(c4ncc(Cl)cn4)=C(F)C3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C21H24ClFN6O2S/c22-13-9-24-18(25-10-13)14-4-7-29(11-15(14)23)20-26-16-3-1-8-32(31)17(16)19(27-20)28-21(12-30)5-2-6-21/h9-10,30H,1-8,11-12H2,(H,26,27,28)/t32-/m1/s1
InChIKeyIFNUELTYULGQSH-JGCGQSQUSA-N
XLogP2.89
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[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-[[(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
[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-[[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-[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-(7-chloro-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868213
[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-[[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-[[(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-[[(5R)-2-[3-(5-chloropyrimidin-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868503
[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-[[(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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=[S@@]1CCCc2nc(N3CCC(c4ncc(Cl)cn4)=C(F)C3)nc(NC3(CO)CCC3)c21.
What is the InChIKey of [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?
The InChIKey is IFNUELTYULGQSH-JGCGQSQUSA-N. The full InChI is InChI=1S/C21H24ClFN6O2S/c22-13-9-24-18(25-10-13)14-4-7-29(11-15(14)23)20-26-16-3-1-8-32(31)17(16)19(27-20)28-21(12-30)5-2-6-21/h9-10,30H,1-8,11-12H2,(H,26,27,28)/t32-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 478.98 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 176868083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).