[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

C23H25ClN4O3S — CID 176868213

IUPAC[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
SMILESO=[S@]1CCCc2nc(N3CCc4c(oc5cc(Cl)ccc45)C3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C23H25ClN4O3S/c24-14-4-5-15-16-6-9-28(12-19(16)31-18(15)11-14)22-25-17-3-1-10-32(30)20(17)21(26-22)27-23(13-29)7-2-8-23/h4-5,11,29H,1-3,6-10,12-13H2,(H,25,26,27)/t32-/m0/s1
InChIKeyMTBFLMHINBBJCL-YTTGMZPUSA-N
MW473.00 g/mol
LogP3.82
Rot. Bonds4

About [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

[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 (PubChem CID 176868213) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176868213
Molecular FormulaC23H25ClN4O3S
Molecular Weight473.00 g/mol
Exact Mass472.13
IUPAC Name[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
SMILESO=[S@]1CCCc2nc(N3CCc4c(oc5cc(Cl)ccc45)C3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C23H25ClN4O3S/c24-14-4-5-15-16-6-9-28(12-19(16)31-18(15)11-14)22-25-17-3-1-10-32(30)20(17)21(26-22)27-23(13-29)7-2-8-23/h4-5,11,29H,1-3,6-10,12-13H2,(H,25,26,27)/t32-/m0/s1
InChIKeyMTBFLMHINBBJCL-YTTGMZPUSA-N
XLogP3.82
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Related Compounds

[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-[[(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)-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-[[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-[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-[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-[[(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-(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-[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-[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=[S@]1CCCc2nc(N3CCc4c(oc5cc(Cl)ccc45)C3)nc(NC3(CO)CCC3)c21.
What is the InChIKey of [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?
The InChIKey is MTBFLMHINBBJCL-YTTGMZPUSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c24-14-4-5-15-16-6-9-28(12-19(16)31-18(15)11-14)22-25-17-3-1-10-32(30)20(17)21(26-22)27-23(13-29)7-2-8-23/h4-5,11,29H,1-3,6-10,12-13H2,(H,25,26,27)/t32-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 473.00 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 176868213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).