N-[4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine

C24H24N8O — CID 20817114

IUPACN-[4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine
SMILESNc1ncnc2c1c(-c1ccc(Nc3nc4ccccc4o3)cc1)nn2C1CCC(N)CC1
InChIInChI=1S/C24H24N8O/c25-15-7-11-17(12-8-15)32-23-20(22(26)27-13-28-23)21(31-32)14-5-9-16(10-6-14)29-24-30-18-3-1-2-4-19(18)33-24/h1-6,9-10,13,15,17H,7-8,11-12,25H2,(H,29,30)(H2,26,27,28)
InChIKeyFEFAQRMXACZSDE-UHFFFAOYSA-N
MW440.51 g/mol
LogP4.40
Rot. Bonds4

About N-[4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine

N-[4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine (PubChem CID 20817114) has the molecular formula C24H24N8O and a molecular weight of 440.51 g/mol. Its IUPAC name is N-[4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine
PubChem CID20817114
Molecular FormulaC24H24N8O
Molecular Weight440.51 g/mol
Exact Mass440.21
IUPAC NameN-[4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine
SMILESNc1ncnc2c1c(-c1ccc(Nc3nc4ccccc4o3)cc1)nn2C1CCC(N)CC1
InChIInChI=1S/C24H24N8O/c25-15-7-11-17(12-8-15)32-23-20(22(26)27-13-28-23)21(31-32)14-5-9-16(10-6-14)29-24-30-18-3-1-2-4-19(18)33-24/h1-6,9-10,13,15,17H,7-8,11-12,25H2,(H,29,30)(H2,26,27,28)
InChIKeyFEFAQRMXACZSDE-UHFFFAOYSA-N
XLogP4.40
TPSA133.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
CID 22346803
2-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-3-carbonitrile
CID 22347377
3-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20817002
1-[4-[4-amino-3-[4-[(5-chloro-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one
CID 22347328
N-[4-[4-amino-1-(4-methylidenecyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
CID 58597225
3-(4-aminophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386266
4-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-methylpiperazin-2-one
CID 11584941
2-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]oxyacetic acid
CID 58597207
N-[4-[4-amino-1-(1-methylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine;3-iodo-1-(1-methylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 161183767
3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine
CID 58506790
5-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 46195246

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine (CID 20817114) is N-[4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine is Nc1ncnc2c1c(-c1ccc(Nc3nc4ccccc4o3)cc1)nn2C1CCC(N)CC1.
What is the InChIKey of N-[4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine?
The InChIKey is FEFAQRMXACZSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O/c25-15-7-11-17(12-8-15)32-23-20(22(26)27-13-28-23)21(31-32)14-5-9-16(10-6-14)29-24-30-18-3-1-2-4-19(18)33-24/h1-6,9-10,13,15,17H,7-8,11-12,25H2,(H,29,30)(H2,26,27,28).
What are the key properties of N-[4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine?
N-[4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine has a molecular weight of 440.51 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 20817114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).