[1-[[5-[4-(5-chloropyrimidin-2-yl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[2,3-c]pyridin-7-yl]amino]cyclobutyl]methanol

C22H28ClN5O2S — CID 176869170

IUPAC[1-[[5-[4-(5-chloropyrimidin-2-yl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[2,3-c]pyridin-7-yl]amino]cyclobutyl]methanol
SMILESO=S1CCc2cc(N3CCCC(c4ncc(Cl)cn4)CC3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C22H28ClN5O2S/c23-17-12-24-20(25-13-17)15-3-1-8-28(9-4-15)18-11-16-5-10-31(30)19(16)21(26-18)27-22(14-29)6-2-7-22/h11-13,15,29H,1-10,14H2,(H,26,27)
InChIKeyXNTMVJNDEOOZCL-UHFFFAOYSA-N
MW462.02 g/mol
LogP3.29
Rot. Bonds5

About [1-[[5-[4-(5-chloropyrimidin-2-yl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[2,3-c]pyridin-7-yl]amino]cyclobutyl]methanol

[1-[[5-[4-(5-chloropyrimidin-2-yl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[2,3-c]pyridin-7-yl]amino]cyclobutyl]methanol (PubChem CID 176869170) has the molecular formula C22H28ClN5O2S and a molecular weight of 462.02 g/mol. Its IUPAC name is [1-[[5-[4-(5-chloropyrimidin-2-yl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[2,3-c]pyridin-7-yl]amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[[5-[4-(5-chloropyrimidin-2-yl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[2,3-c]pyridin-7-yl]amino]cyclobutyl]methanol
PubChem CID176869170
Molecular FormulaC22H28ClN5O2S
Molecular Weight462.02 g/mol
Exact Mass461.17
IUPAC Name[1-[[5-[4-(5-chloropyrimidin-2-yl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[2,3-c]pyridin-7-yl]amino]cyclobutyl]methanol
SMILESO=S1CCc2cc(N3CCCC(c4ncc(Cl)cn4)CC3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C22H28ClN5O2S/c23-17-12-24-20(25-13-17)15-3-1-8-28(9-4-15)18-11-16-5-10-31(30)19(16)21(26-18)27-22(14-29)6-2-7-22/h11-13,15,29H,1-10,14H2,(H,26,27)
InChIKeyXNTMVJNDEOOZCL-UHFFFAOYSA-N
XLogP3.29
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[[5-[4-(4-chlorophenyl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol
CID 176868907
[1-[[(1S)-5-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
CID 176866240
[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
2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-4-[[1-(hydroxymethyl)cyclobutyl]amino]-6,7-dihydrocyclopenta[d]pyrimidin-5-one
CID 71288766
[1-[[(1S)-5-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
CID 176869340
[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-[[(1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol
CID 176868395
[1-[[(1R)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
CID 176867384
(1S)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[2,3-c]pyridine-4-carbonitrile
CID 176869095
[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-[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-[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

Frequently Asked Questions

What is the IUPAC name of [1-[[5-[4-(5-chloropyrimidin-2-yl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[2,3-c]pyridin-7-yl]amino]cyclobutyl]methanol?
The IUPAC name of [1-[[5-[4-(5-chloropyrimidin-2-yl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[2,3-c]pyridin-7-yl]amino]cyclobutyl]methanol (CID 176869170) is [1-[[5-[4-(5-chloropyrimidin-2-yl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[2,3-c]pyridin-7-yl]amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[[5-[4-(5-chloropyrimidin-2-yl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[2,3-c]pyridin-7-yl]amino]cyclobutyl]methanol?
The canonical SMILES for [1-[[5-[4-(5-chloropyrimidin-2-yl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[2,3-c]pyridin-7-yl]amino]cyclobutyl]methanol is O=S1CCc2cc(N3CCCC(c4ncc(Cl)cn4)CC3)nc(NC3(CO)CCC3)c21.
What is the InChIKey of [1-[[5-[4-(5-chloropyrimidin-2-yl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[2,3-c]pyridin-7-yl]amino]cyclobutyl]methanol?
The InChIKey is XNTMVJNDEOOZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2S/c23-17-12-24-20(25-13-17)15-3-1-8-28(9-4-15)18-11-16-5-10-31(30)19(16)21(26-18)27-22(14-29)6-2-7-22/h11-13,15,29H,1-10,14H2,(H,26,27).
What are the key properties of [1-[[5-[4-(5-chloropyrimidin-2-yl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[2,3-c]pyridin-7-yl]amino]cyclobutyl]methanol?
[1-[[5-[4-(5-chloropyrimidin-2-yl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[2,3-c]pyridin-7-yl]amino]cyclobutyl]methanol has a molecular weight of 462.02 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-[4-(5-chloropyrimidin-2-yl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[2,3-c]pyridin-7-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176869170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).