[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

C24H32N6O2S — CID 176867773

IUPAC[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
SMILESO=S1CCCCc2nc(N3CCC(c4ncc5c(n4)CC5)CC3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C24H32N6O2S/c31-15-24(9-3-10-24)29-22-20-19(4-1-2-13-33(20)32)27-23(28-22)30-11-7-16(8-12-30)21-25-14-17-5-6-18(17)26-21/h14,16,31H,1-13,15H2,(H,27,28,29)
InChIKeyRXGBSDBUYHGWTG-UHFFFAOYSA-N
MW468.63 g/mol
LogP2.52
Rot. Bonds5

About [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

[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 (PubChem CID 176867773) has the molecular formula C24H32N6O2S and a molecular weight of 468.63 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176867773
Molecular FormulaC24H32N6O2S
Molecular Weight468.63 g/mol
Exact Mass468.23
IUPAC Name[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
SMILESO=S1CCCCc2nc(N3CCC(c4ncc5c(n4)CC5)CC3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C24H32N6O2S/c31-15-24(9-3-10-24)29-22-20-19(4-1-2-13-33(20)32)27-23(28-22)30-11-7-16(8-12-30)21-25-14-17-5-6-18(17)26-21/h14,16,31H,1-13,15H2,(H,27,28,29)
InChIKeyRXGBSDBUYHGWTG-UHFFFAOYSA-N
XLogP2.52
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[1-[[5-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)piperidin-1-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
CID 176867449
[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-[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-[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-[[(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-[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-[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-[[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
[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-[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-cyclohexa-1,3-dien-1-ylpiperidin-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
CID 149156432

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=S1CCCCc2nc(N3CCC(c4ncc5c(n4)CC5)CC3)nc(NC3(CO)CCC3)c21.
What is the InChIKey of [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?
The InChIKey is RXGBSDBUYHGWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2S/c31-15-24(9-3-10-24)29-22-20-19(4-1-2-13-33(20)32)27-23(28-22)30-11-7-16(8-12-30)21-25-14-17-5-6-18(17)26-21/h14,16,31H,1-13,15H2,(H,27,28,29).
What are the key properties of [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?
[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 has a molecular weight of 468.63 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 176867773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).