3-[4-amino-3-(5-chloro-1,3-benzoxazole-2-carbonyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid

C23H24ClN7O4 — CID 118519890

IUPAC3-[4-amino-3-(5-chloro-1,3-benzoxazole-2-carbonyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1C(n2nc(C(=O)c3nc4cc(Cl)ccc4o3)c3c(N)ncnc32)CCCN1C(=O)O
InChIInChI=1S/C23H24ClN7O4/c1-23(2,3)18-13(5-4-8-30(18)22(33)34)31-20-15(19(25)26-10-27-20)16(29-31)17(32)21-28-12-9-11(24)6-7-14(12)35-21/h6-7,9-10,13,18H,4-5,8H2,1-3H3,(H,33,34)(H2,25,26,27)
InChIKeyQXNAIZJZKCBUMB-UHFFFAOYSA-N
MW497.94 g/mol
LogP4.16
Rot. Bonds3

About 3-[4-amino-3-(5-chloro-1,3-benzoxazole-2-carbonyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid

3-[4-amino-3-(5-chloro-1,3-benzoxazole-2-carbonyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid (PubChem CID 118519890) has the molecular formula C23H24ClN7O4 and a molecular weight of 497.94 g/mol. Its IUPAC name is 3-[4-amino-3-(5-chloro-1,3-benzoxazole-2-carbonyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-amino-3-(5-chloro-1,3-benzoxazole-2-carbonyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid
PubChem CID118519890
Molecular FormulaC23H24ClN7O4
Molecular Weight497.94 g/mol
Exact Mass497.16
IUPAC Name3-[4-amino-3-(5-chloro-1,3-benzoxazole-2-carbonyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1C(n2nc(C(=O)c3nc4cc(Cl)ccc4o3)c3c(N)ncnc32)CCCN1C(=O)O
InChIInChI=1S/C23H24ClN7O4/c1-23(2,3)18-13(5-4-8-30(18)22(33)34)31-20-15(19(25)26-10-27-20)16(29-31)17(32)21-28-12-9-11(24)6-7-14(12)35-21/h6-7,9-10,13,18H,4-5,8H2,1-3H3,(H,33,34)(H2,25,26,27)
InChIKeyQXNAIZJZKCBUMB-UHFFFAOYSA-N
XLogP4.16
TPSA153.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.94
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(5-chloro-1,3-benzoxazole-2-carbonyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The IUPAC name of 3-[4-amino-3-(5-chloro-1,3-benzoxazole-2-carbonyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid (CID 118519890) is 3-[4-amino-3-(5-chloro-1,3-benzoxazole-2-carbonyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-amino-3-(5-chloro-1,3-benzoxazole-2-carbonyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The canonical SMILES for 3-[4-amino-3-(5-chloro-1,3-benzoxazole-2-carbonyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid is CC(C)(C)C1C(n2nc(C(=O)c3nc4cc(Cl)ccc4o3)c3c(N)ncnc32)CCCN1C(=O)O.
What is the InChIKey of 3-[4-amino-3-(5-chloro-1,3-benzoxazole-2-carbonyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The InChIKey is QXNAIZJZKCBUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O4/c1-23(2,3)18-13(5-4-8-30(18)22(33)34)31-20-15(19(25)26-10-27-20)16(29-31)17(32)21-28-12-9-11(24)6-7-14(12)35-21/h6-7,9-10,13,18H,4-5,8H2,1-3H3,(H,33,34)(H2,25,26,27).
What are the key properties of 3-[4-amino-3-(5-chloro-1,3-benzoxazole-2-carbonyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid?
3-[4-amino-3-(5-chloro-1,3-benzoxazole-2-carbonyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid has a molecular weight of 497.94 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(5-chloro-1,3-benzoxazole-2-carbonyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid is sourced from PubChem (CID 118519890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).