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

C27H36N8O — CID 142176654

IUPACethane;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC.CN1CCN(C2CCC(n3nc(-c4ccc(-c5cnco5)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C25H30N8O.C2H6/c1-31-10-12-32(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;1-2/h2-5,14-16,19-20H,6-13H2,1H3,(H2,26,28,29);1-2H3
InChIKeyUIXSJKNVOWJAOT-UHFFFAOYSA-N
MW488.64 g/mol
LogP4.49
Rot. Bonds4

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

ethane;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 142176654) has the molecular formula C27H36N8O and a molecular weight of 488.64 g/mol. Its IUPAC name is ethane;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 Nameethane;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID142176654
Molecular FormulaC27H36N8O
Molecular Weight488.64 g/mol
Exact Mass488.30
IUPAC Nameethane;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC.CN1CCN(C2CCC(n3nc(-c4ccc(-c5cnco5)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C25H30N8O.C2H6/c1-31-10-12-32(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;1-2/h2-5,14-16,19-20H,6-13H2,1H3,(H2,26,28,29);1-2H3
InChIKeyUIXSJKNVOWJAOT-UHFFFAOYSA-N
XLogP4.49
TPSA102.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
4-[3-[4-[4-fluoro-2-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]propylamino]-N,N,1,3-tetramethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 10506159
N-[3-(5-oxazolyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-2-pyrimidinamine
CID 10172326
cis-N-(4-(4-amino-1-(4-(4-methylpiperazin-1-yl)cyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl)benzo[d]oxazol-2-amine
CID 20817086
2,6-difluoro-N-[3-[3-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide
CID 44528969
N-[3-[3-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]cyclohexanecarboxamide
CID 44529200
US10172858, Table 1.6
CID 46195246
US10336761, Example 297
CID 126484280
8-(2-Cyclopropyl-6-methylpyridin-4-yl)-2-(2,6-di fluorobenzyl)-7-(oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 146490612
5-(5-amino-2-(2,6-difluorobenzyl)-7-(5-methyloxazol-2-yl)-[l,2,4]triazolo[l,5-c]pyrimidin-8-yl)-1-methylpyridin-2(1H)-one
CID 146490674
2-[(2,6-Difluorophenyl)methyl]-8-(2,6-dimethylp yridin-4-yl)-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo [1,5-c]pyrimidin-5-amine
CID 146490882
8-(2-Amino-6-methylpyridin-4-yl)-2-(2,6-difluor obenzyl)-7-(oxazol-2-yl)-[1,2,4]triazolo[1,5-c] pyrimidin-5-amine
CID 146490904

Frequently Asked Questions

What is the IUPAC name of ethane;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 ethane;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 142176654) is ethane;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 ethane;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 ethane;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC.CN1CCN(C2CCC(n3nc(-c4ccc(-c5cnco5)cc4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of ethane;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 UIXSJKNVOWJAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O.C2H6/c1-31-10-12-32(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;1-2/h2-5,14-16,19-20H,6-13H2,1H3,(H2,26,28,29);1-2H3.
What are the key properties of ethane;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
ethane;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 488.64 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 142176654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).