5-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine

C29H22N8O — CID 58515019

IUPAC5-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
SMILESCc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIInChI=1S/C29H22N8O/c1-16-6-2-4-8-20(16)25-19(12-17-7-3-5-9-21(17)34-25)14-37-28-24(27(30)32-15-33-28)26(36-37)18-10-11-23-22(13-18)35-29(31)38-23/h2-13,15H,14H2,1H3,(H2,31,35)(H2,30,32,33)
InChIKeyAYUDZYWPKDGSTO-UHFFFAOYSA-N
MW498.55 g/mol
LogP5.37
Rot. Bonds4

About 5-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine

5-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (PubChem CID 58515019) has the molecular formula C29H22N8O and a molecular weight of 498.55 g/mol. Its IUPAC name is 5-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
PubChem CID58515019
Molecular FormulaC29H22N8O
Molecular Weight498.55 g/mol
Exact Mass498.19
IUPAC Name5-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
SMILESCc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIInChI=1S/C29H22N8O/c1-16-6-2-4-8-20(16)25-19(12-17-7-3-5-9-21(17)34-25)14-37-28-24(27(30)32-15-33-28)26(36-37)18-10-11-23-22(13-18)35-29(31)38-23/h2-13,15H,14H2,1H3,(H2,31,35)(H2,30,32,33)
InChIKeyAYUDZYWPKDGSTO-UHFFFAOYSA-N
XLogP5.37
TPSA134.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (CID 58515019) is 5-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is Cc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.
What is the InChIKey of 5-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The InChIKey is AYUDZYWPKDGSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N8O/c1-16-6-2-4-8-20(16)25-19(12-17-7-3-5-9-21(17)34-25)14-37-28-24(27(30)32-15-33-28)26(36-37)18-10-11-23-22(13-18)35-29(31)38-23/h2-13,15H,14H2,1H3,(H2,31,35)(H2,30,32,33).
What are the key properties of 5-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
5-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine has a molecular weight of 498.55 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 58515019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).