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

C26H23N9O2 — CID 58515098

IUPAC5-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3nn(Cc4cc5ccccc5nc4N4CCOCC4)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C26H23N9O2/c27-23-21-22(16-5-6-20-19(12-16)32-26(28)37-20)33-35(25(21)30-14-29-23)13-17-11-15-3-1-2-4-18(15)31-24(17)34-7-9-36-10-8-34/h1-6,11-12,14H,7-10,13H2,(H2,28,32)(H2,27,29,30)
InChIKeyUGFATPBIHGYHGD-UHFFFAOYSA-N
MW493.53 g/mol
LogP3.23
Rot. Bonds4

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

5-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (PubChem CID 58515098) has the molecular formula C26H23N9O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 5-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
PubChem CID58515098
Molecular FormulaC26H23N9O2
Molecular Weight493.53 g/mol
Exact Mass493.20
IUPAC Name5-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3nn(Cc4cc5ccccc5nc4N4CCOCC4)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C26H23N9O2/c27-23-21-22(16-5-6-20-19(12-16)32-26(28)37-20)33-35(25(21)30-14-29-23)13-17-11-15-3-1-2-4-18(15)31-24(17)34-7-9-36-10-8-34/h1-6,11-12,14H,7-10,13H2,(H2,28,32)(H2,27,29,30)
InChIKeyUGFATPBIHGYHGD-UHFFFAOYSA-N
XLogP3.23
TPSA147.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (CID 58515098) is 5-[4-amino-1-[(2-morpholin-4-ylquinolin-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-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is Nc1nc2cc(-c3nn(Cc4cc5ccccc5nc4N4CCOCC4)c4ncnc(N)c34)ccc2o1.
What is the InChIKey of 5-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The InChIKey is UGFATPBIHGYHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N9O2/c27-23-21-22(16-5-6-20-19(12-16)32-26(28)37-20)33-35(25(21)30-14-29-23)13-17-11-15-3-1-2-4-18(15)31-24(17)34-7-9-36-10-8-34/h1-6,11-12,14H,7-10,13H2,(H2,28,32)(H2,27,29,30).
What are the key properties of 5-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
5-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine has a molecular weight of 493.53 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 58515098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).