5-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine

C22H26N8O2 — CID 46195246

IUPAC5-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3nn(C4CCC(N5CCOCC5)CC4)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C22H26N8O2/c23-20-18-19(13-1-6-17-16(11-13)27-22(24)32-17)28-30(21(18)26-12-25-20)15-4-2-14(3-5-15)29-7-9-31-10-8-29/h1,6,11-12,14-15H,2-5,7-10H2,(H2,24,27)(H2,23,25,26)
InChIKeyQYEHVNRTAYPSLP-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.61
Rot. Bonds3

About 5-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine

5-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (PubChem CID 46195246) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 5-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
PubChem CID46195246
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name5-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3nn(C4CCC(N5CCOCC5)CC4)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C22H26N8O2/c23-20-18-19(13-1-6-17-16(11-13)27-22(24)32-17)28-30(21(18)26-12-25-20)15-4-2-14(3-5-15)29-7-9-31-10-8-29/h1,6,11-12,14-15H,2-5,7-10H2,(H2,24,27)(H2,23,25,26)
InChIKeyQYEHVNRTAYPSLP-UHFFFAOYSA-N
XLogP2.61
TPSA134.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

5-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 171614492
1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-1H-inden-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 46229262
5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 142467589
5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 158004609
5-[4-amino-1-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 127046076
3-(4-aminophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386266
CID 174001207
CID 174001207
3-(4-amino-3-fluorophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386267
5-(4-amino-1-propylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 154677705
acetic acid;2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-5-carbonitrile
CID 20816981
5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-yl-6,7-dihydro-1H-pyrazolo[5,4-d]pyrimidin-2-ium-3-yl)-1,3-benzoxazol-2-amine;bis(5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine)
CID 160883249
5-[2-amino-3-(3-morpholin-4-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine
CID 70798491

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (CID 46195246) is 5-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is Nc1nc2cc(-c3nn(C4CCC(N5CCOCC5)CC4)c4ncnc(N)c34)ccc2o1.
What is the InChIKey of 5-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The InChIKey is QYEHVNRTAYPSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2/c23-20-18-19(13-1-6-17-16(11-13)27-22(24)32-17)28-30(21(18)26-12-25-20)15-4-2-14(3-5-15)29-7-9-31-10-8-29/h1,6,11-12,14-15H,2-5,7-10H2,(H2,24,27)(H2,23,25,26).
What are the key properties of 5-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
5-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine has a molecular weight of 434.50 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 46195246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).