1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C25H30N8O — CID 91261939

IUPAC1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(-c5ncco5)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C25H30N8O/c1-31-11-13-32(14-12-31)19-6-8-20(9-7-19)33-24-21(23(26)28-16-29-24)22(30-33)17-2-4-18(5-3-17)25-27-10-15-34-25/h2-5,10,15-16,19-20H,6-9,11-14H2,1H3,(H2,26,28,29)
InChIKeyNBQTVARSDNRAHD-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.46
Rot. Bonds4

About 1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 91261939) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID91261939
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(-c5ncco5)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C25H30N8O/c1-31-11-13-32(14-12-31)19-6-8-20(9-7-19)33-24-21(23(26)28-16-29-24)22(30-33)17-2-4-18(5-3-17)25-27-10-15-34-25/h2-5,10,15-16,19-20H,6-9,11-14H2,1H3,(H2,26,28,29)
InChIKeyNBQTVARSDNRAHD-UHFFFAOYSA-N
XLogP3.46
TPSA102.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-(Furan-2-yl)-10-[2-(4-pyrazin-2-ylphenyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 21363905
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
4-(Furan-2-yl)-10-[2-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 44568316
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
[3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-phenyl]-(4-pyridin-4-yl-piperazin-1-yl)-methanone
CID 44403141
[4-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-phenyl]-morpholin-4-yl-methanone
CID 44403145
[(3S,4S)-3-methyl-1-[7-(1,3-oxazol-2-yl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134265003
2-((8-amino-7-fluoro-6-(4-methyl-6-(oxazol-2-yl)pyridin-3-yl)isoquinolin-3-yl)amino)-4,6-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one
CID 135342876
2-((3-Fluoropyridin-2-yl)methyl)-8-(3-methylimi dazo[l,2-a]pyridin-6-yl)-7-(oxazol-2-yl)-[l,2,4] triazolo[l,5-c]pyrimidin-5-amine
CID 146490628
5-(5-am i no-2-(2,6-difluorobenzy1)-7-(oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)-l-isopropylpyrdin-2(1H)-one
CID 146490903
US11472811, Example 142B
CID 155757773

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 91261939) is 1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is CN1CCN(C2CCC(n3nc(-c4ccc(-c5ncco5)cc4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NBQTVARSDNRAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O/c1-31-11-13-32(14-12-31)19-6-8-20(9-7-19)33-24-21(23(26)28-16-29-24)22(30-33)17-2-4-18(5-3-17)25-27-10-15-34-25/h2-5,10,15-16,19-20H,6-9,11-14H2,1H3,(H2,26,28,29).
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 458.57 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 91261939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).