3-[4-(benzimidazol-1-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C54H63N17O — CID 162014291

IUPAC3-[4-(benzimidazol-1-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(-c5cnco5)cc4)c4c(N)ncnc43)CC2)CC1.CN1CCN(C2CCC(n3nc(-c4ccc(-n5cnc6ccccc65)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H33N9.C25H30N8O/c1-35-14-16-36(17-15-35)21-10-12-23(13-11-21)38-29-26(28(30)31-18-32-29)27(34-38)20-6-8-22(9-7-20)37-19-33-24-4-2-3-5-25(24)37;1-31-10-12-32(13-11-31)19-6-8-20(9-7-19)33-25-22(24(26)28-15-29-25)23(30-33)18-4-2-17(3-5-18)21-14-27-16-34-21/h2-9,18-19,21,23H,10-17H2,1H3,(H2,30,31,32);2-5,14-16,19-20H,6-13H2,1H3,(H2,26,28,29)
InChIKeyYTWWUSVQCFTGCY-UHFFFAOYSA-N
MW966.22 g/mol
LogP7.61
Rot. Bonds8

About 3-[4-(benzimidazol-1-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-(benzimidazol-1-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 162014291) has the molecular formula C54H63N17O and a molecular weight of 966.22 g/mol. Its IUPAC name is 3-[4-(benzimidazol-1-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-(benzimidazol-1-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID162014291
Molecular FormulaC54H63N17O
Molecular Weight966.22 g/mol
Exact Mass965.54
IUPAC Name3-[4-(benzimidazol-1-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(-c5cnco5)cc4)c4c(N)ncnc43)CC2)CC1.CN1CCN(C2CCC(n3nc(-c4ccc(-n5cnc6ccccc65)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H33N9.C25H30N8O/c1-35-14-16-36(17-15-35)21-10-12-23(13-11-21)38-29-26(28(30)31-18-32-29)27(34-38)20-6-8-22(9-7-20)37-19-33-24-4-2-3-5-25(24)37;1-31-10-12-32(13-11-31)19-6-8-20(9-7-19)33-25-22(24(26)28-15-29-25)23(30-33)18-4-2-17(3-5-18)21-14-27-16-34-21/h2-9,18-19,21,23H,10-17H2,1H3,(H2,30,31,32);2-5,14-16,19-20H,6-13H2,1H3,(H2,26,28,29)
InChIKeyYTWWUSVQCFTGCY-UHFFFAOYSA-N
XLogP7.61
TPSA196.05 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.22
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 3-[4-(benzimidazol-1-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]-1,3,4-oxadiazol-2-amine
CID 156596359
US10336761, Example 297
CID 126484280
2-((3-fluoropyridin-2-yl)methyl)-8-(1-methyl-1H-benzo[d]imidazol-6-yl)-7-(oxazol-2-yl)-[1,2,4] triazolo[1,5-c]pyrimidin-5-amine
CID 146490647
10-[2-[4-[2-Fluoro-5-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]-4-pyrazin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 16004683
5-[6-[6-[2-(3-Fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1,3-oxazole
CID 58335668
10-[2-[4-[2-Fluoro-5-(1,3-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 59295865
2-[4-[1-[6-[7-[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1-(2-propan-2-yl-3-pyridinyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-yl-3-pyridinyl]-3-[[5-[3-methyl-7-[4-(triazol-2-yl)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-6-propan-2-yl-2-pyridinyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]phenyl]-5-methyl-1,3-oxazole
CID 153629252
CID 157119212
CID 157119212
5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 172640920
cis-1-[4-(4-methylpiperazino)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 20816962
3-(1-methylpyrazol-4-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine
CID 57803114
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetonitrile
CID 88079867

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzimidazol-1-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-(benzimidazol-1-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 162014291) is 3-[4-(benzimidazol-1-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-(benzimidazol-1-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-(benzimidazol-1-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is CN1CCN(C2CCC(n3nc(-c4ccc(-c5cnco5)cc4)c4c(N)ncnc43)CC2)CC1.CN1CCN(C2CCC(n3nc(-c4ccc(-n5cnc6ccccc65)cc4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of 3-[4-(benzimidazol-1-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is YTWWUSVQCFTGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9.C25H30N8O/c1-35-14-16-36(17-15-35)21-10-12-23(13-11-21)38-29-26(28(30)31-18-32-29)27(34-38)20-6-8-22(9-7-20)37-19-33-24-4-2-3-5-25(24)37;1-31-10-12-32(13-11-31)19-6-8-20(9-7-19)33-25-22(24(26)28-15-29-25)23(30-33)18-4-2-17(3-5-18)21-14-27-16-34-21/h2-9,18-19,21,23H,10-17H2,1H3,(H2,30,31,32);2-5,14-16,19-20H,6-13H2,1H3,(H2,26,28,29).
What are the key properties of 3-[4-(benzimidazol-1-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-(benzimidazol-1-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 966.22 g/mol, XLogP of 7.61, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzimidazol-1-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 162014291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).