1-[3-[[[5-[(4-aminocyclohexyl)amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone

C25H38N8O — CID 68645238

IUPAC1-[3-[[[5-[(4-aminocyclohexyl)amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CNc2nc(NC3CCC(N)CC3)nc3c2N(C(C)C)NN3C(C)C)c1
InChIInChI=1S/C25H38N8O/c1-15(2)32-22-23(27-14-18-7-6-8-19(13-18)17(5)34)29-25(28-21-11-9-20(26)10-12-21)30-24(22)33(31-32)16(3)4/h6-8,13,15-16,20-21,31H,9-12,14,26H2,1-5H3,(H2,27,28,29,30)
InChIKeyGGQFLIABFWUCHP-UHFFFAOYSA-N
MW466.63 g/mol
LogP3.84
Rot. Bonds8

About 1-[3-[[[5-[(4-aminocyclohexyl)amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone

1-[3-[[[5-[(4-aminocyclohexyl)amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone (PubChem CID 68645238) has the molecular formula C25H38N8O and a molecular weight of 466.63 g/mol. Its IUPAC name is 1-[3-[[[5-[(4-aminocyclohexyl)amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[[5-[(4-aminocyclohexyl)amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
PubChem CID68645238
Molecular FormulaC25H38N8O
Molecular Weight466.63 g/mol
Exact Mass466.32
IUPAC Name1-[3-[[[5-[(4-aminocyclohexyl)amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CNc2nc(NC3CCC(N)CC3)nc3c2N(C(C)C)NN3C(C)C)c1
InChIInChI=1S/C25H38N8O/c1-15(2)32-22-23(27-14-18-7-6-8-19(13-18)17(5)34)29-25(28-21-11-9-20(26)10-12-21)30-24(22)33(31-32)16(3)4/h6-8,13,15-16,20-21,31H,9-12,14,26H2,1-5H3,(H2,27,28,29,30)
InChIKeyGGQFLIABFWUCHP-UHFFFAOYSA-N
XLogP3.84
TPSA111.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[3-[[[5-[(4-aminocyclohexyl)amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone with MolForge

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Related Compounds

1-[3-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
CID 68645041
3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride
CID 18457555
5-N-(4-aminocyclohexyl)-7-N-[(3-methoxyphenyl)methyl]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 68792504
2-N-(4-aminocyclohexyl)-4-N-[(3-iodophenyl)methyl]-7-propan-2-yl-7H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 22086884
2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine
CID 18473319
2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609860
2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609885
2-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol
CID 18625408
N-[4-[[6-[[4-(3-methylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 20872337
1-[3-[(1-methylpyrrolidin-3-yl)methyl]phenyl]ethanone
CID 105471558
2-N-(4-aminocyclohexyl)-4-N-[(4-iodophenyl)methyl]-7-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 91423412
acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220838

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[5-[(4-aminocyclohexyl)amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[3-[[[5-[(4-aminocyclohexyl)amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone (CID 68645238) is 1-[3-[[[5-[(4-aminocyclohexyl)amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[[5-[(4-aminocyclohexyl)amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[[[5-[(4-aminocyclohexyl)amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone is CC(=O)c1cccc(CNc2nc(NC3CCC(N)CC3)nc3c2N(C(C)C)NN3C(C)C)c1.
What is the InChIKey of 1-[3-[[[5-[(4-aminocyclohexyl)amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
The InChIKey is GGQFLIABFWUCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N8O/c1-15(2)32-22-23(27-14-18-7-6-8-19(13-18)17(5)34)29-25(28-21-11-9-20(26)10-12-21)30-24(22)33(31-32)16(3)4/h6-8,13,15-16,20-21,31H,9-12,14,26H2,1-5H3,(H2,27,28,29,30).
What are the key properties of 1-[3-[[[5-[(4-aminocyclohexyl)amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
1-[3-[[[5-[(4-aminocyclohexyl)amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone has a molecular weight of 466.63 g/mol, XLogP of 3.84, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[5-[(4-aminocyclohexyl)amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone is sourced from PubChem (CID 68645238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).