4-amino-N-(1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

C20H18N8O3 — CID 118519685

IUPAC4-amino-N-(1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CC(Cn2nc(C(=O)Nc3nc4ccccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C20H18N8O3/c1-2-14(29)27-7-11(8-27)9-28-18-15(17(21)22-10-23-18)16(26-28)19(30)25-20-24-12-5-3-4-6-13(12)31-20/h2-6,10-11H,1,7-9H2,(H2,21,22,23)(H,24,25,30)
InChIKeyJQQNLSUBSWECQL-UHFFFAOYSA-N
MW418.42 g/mol
LogP1.45
Rot. Bonds5

About 4-amino-N-(1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-N-(1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 118519685) has the molecular formula C20H18N8O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 4-amino-N-(1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-(1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID118519685
Molecular FormulaC20H18N8O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name4-amino-N-(1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CC(Cn2nc(C(=O)Nc3nc4ccccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C20H18N8O3/c1-2-14(29)27-7-11(8-27)9-28-18-15(17(21)22-10-23-18)16(26-28)19(30)25-20-24-12-5-3-4-6-13(12)31-20/h2-6,10-11H,1,7-9H2,(H2,21,22,23)(H,24,25,30)
InChIKeyJQQNLSUBSWECQL-UHFFFAOYSA-N
XLogP1.45
TPSA145.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(1,3-benzoxazol-2-yl)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 118519784
bis(4-amino-N-(1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide);(E)-but-2-enedioic acid
CID 126569708
4-amino-N-(5-hydroxy-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 163726359
4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 118519833
tert-butyl (3S)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 118519799
1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 118519689
4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 118519818
2-[4-[(E)-4-[(3R)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl-tert-butylcarbamic acid
CID 118519910
4-amino-1-[(3R)-1-but-2-enoylpyrrolidin-3-yl]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 154358263
4-amino-7-chloro-N-(5-methyl-1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridine-3-carboxamide
CID 146608416
4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 118519694
4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 154300800

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 4-amino-N-(1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 118519685) is 4-amino-N-(1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-amino-N-(1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-amino-N-(1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is C=CC(=O)N1CC(Cn2nc(C(=O)Nc3nc4ccccc4o3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-amino-N-(1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is JQQNLSUBSWECQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O3/c1-2-14(29)27-7-11(8-27)9-28-18-15(17(21)22-10-23-18)16(26-28)19(30)25-20-24-12-5-3-4-6-13(12)31-20/h2-6,10-11H,1,7-9H2,(H2,21,22,23)(H,24,25,30).
What are the key properties of 4-amino-N-(1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-amino-N-(1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 118519685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).