1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one

C28H25N7O2 — CID 22086972

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN(C)C)cc3)cnc12
InChIInChI=1S/C28H25N7O2/c1-17-25-26(35(31-17)21-12-13-24-23(14-21)27(29)32-37-24)28(36)34(16-30-25)20-10-8-18(9-11-20)22-7-5-4-6-19(22)15-33(2)3/h4-14,16H,15H2,1-3H3,(H2,29,32)
InChIKeyCKBRNWVVQAJBLK-UHFFFAOYSA-N
MW491.56 g/mol
LogP4.33
Rot. Bonds5

About 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 22086972) has the molecular formula C28H25N7O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one
PubChem CID22086972
Molecular FormulaC28H25N7O2
Molecular Weight491.56 g/mol
Exact Mass491.21
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN(C)C)cc3)cnc12
InChIInChI=1S/C28H25N7O2/c1-17-25-26(35(31-17)21-12-13-24-23(14-21)27(29)32-37-24)28(36)34(16-30-25)20-10-8-18(9-11-20)22-7-5-4-6-19(22)15-33(2)3/h4-14,16H,15H2,1-3H3,(H2,29,32)
InChIKeyCKBRNWVVQAJBLK-UHFFFAOYSA-N
XLogP4.33
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one (CID 22086972) is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one is Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN(C)C)cc3)cnc12.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is CKBRNWVVQAJBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O2/c1-17-25-26(35(31-17)21-12-13-24-23(14-21)27(29)32-37-24)28(36)34(16-30-25)20-10-8-18(9-11-20)22-7-5-4-6-19(22)15-33(2)3/h4-14,16H,15H2,1-3H3,(H2,29,32).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one?
1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 491.56 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 22086972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).