1-[3-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone

C27H37N9O2S — CID 166177854

IUPAC1-[3-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone
SMILESCC(=O)N1C2CC1CN(C1CCC(Nc3nc(Nc4cnn(C5CCOCC5)c4)nc4snc(C)c34)CC1)C2
InChIInChI=1S/C27H37N9O2S/c1-16-24-25(29-18-3-5-20(6-4-18)34-14-22-11-23(15-34)36(22)17(2)37)31-27(32-26(24)39-33-16)30-19-12-28-35(13-19)21-7-9-38-10-8-21/h12-13,18,20-23H,3-11,14-15H2,1-2H3,(H2,29,30,31,32)
InChIKeyXMGALNDJDUBDRP-UHFFFAOYSA-N
MW551.72 g/mol
LogP3.71
Rot. Bonds6

About 1-[3-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone

1-[3-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone (PubChem CID 166177854) has the molecular formula C27H37N9O2S and a molecular weight of 551.72 g/mol. Its IUPAC name is 1-[3-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone
PubChem CID166177854
Molecular FormulaC27H37N9O2S
Molecular Weight551.72 g/mol
Exact Mass551.28
IUPAC Name1-[3-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone
SMILESCC(=O)N1C2CC1CN(C1CCC(Nc3nc(Nc4cnn(C5CCOCC5)c4)nc4snc(C)c34)CC1)C2
InChIInChI=1S/C27H37N9O2S/c1-16-24-25(29-18-3-5-20(6-4-18)34-14-22-11-23(15-34)36(22)17(2)37)31-27(32-26(24)39-33-16)30-19-12-28-35(13-19)21-7-9-38-10-8-21/h12-13,18,20-23H,3-11,14-15H2,1-2H3,(H2,29,30,31,32)
InChIKeyXMGALNDJDUBDRP-UHFFFAOYSA-N
XLogP3.71
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.72
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[3-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone with MolForge

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Related Compounds

3-methyl-4-N-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]-6-N-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine
CID 166177856
1-[4-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepan-1-yl]ethanone
CID 158770450
methyl 4-[4-[[3-methyl-6-[(1-methylpyrazol-4-yl)methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate
CID 158662925
6-N-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-3-methyl-4-N-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-[1,2]thiazolo[5,4-d]pyrimidine-4,6-diamine
CID 147017559
12-(4-morpholin-4-ylcyclohexyl)oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine
CID 86342648
N-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;5-methyl-N-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate
CID 159002095
2-[2-[4-[[12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]amino]pyrazol-1-yl]ethoxy]ethanol
CID 90287236
1-cyclopentyl-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
CID 90597838
5-fluoro-2-N-[1-[(3R,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methylpyrimidine-2,4-diamine
CID 171778617
N-[1-(oxan-4-yl)pyrazol-4-yl]methanesulfonamide
CID 71810286
4-[(2,6-difluorophenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 154628210
12-N-(4-morpholin-4-ylcyclohexyl)-10-N-(1H-pyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine
CID 90287206

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone?
The IUPAC name of 1-[3-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone (CID 166177854) is 1-[3-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone.
What is the SMILES notation for 1-[3-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone?
The canonical SMILES for 1-[3-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone is CC(=O)N1C2CC1CN(C1CCC(Nc3nc(Nc4cnn(C5CCOCC5)c4)nc4snc(C)c34)CC1)C2.
What is the InChIKey of 1-[3-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone?
The InChIKey is XMGALNDJDUBDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N9O2S/c1-16-24-25(29-18-3-5-20(6-4-18)34-14-22-11-23(15-34)36(22)17(2)37)31-27(32-26(24)39-33-16)30-19-12-28-35(13-19)21-7-9-38-10-8-21/h12-13,18,20-23H,3-11,14-15H2,1-2H3,(H2,29,30,31,32).
What are the key properties of 1-[3-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone?
1-[3-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone has a molecular weight of 551.72 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone is sourced from PubChem (CID 166177854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).