3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-[(2-chloro-6-fluorophenyl)methyl]benzamide

C23H22ClFN6O — CID 146637578

IUPAC3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-[(2-chloro-6-fluorophenyl)methyl]benzamide
SMILESCC(C)(C)n1nc(-c2cccc(C(=O)NCc3c(F)cccc3Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C23H22ClFN6O/c1-23(2,3)31-21-18(20(26)28-12-29-21)19(30-31)13-6-4-7-14(10-13)22(32)27-11-15-16(24)8-5-9-17(15)25/h4-10,12H,11H2,1-3H3,(H,27,32)(H2,26,28,29)
InChIKeyWMDCLZBKEZRLOO-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.55
Rot. Bonds4

About 3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-[(2-chloro-6-fluorophenyl)methyl]benzamide

3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-[(2-chloro-6-fluorophenyl)methyl]benzamide (PubChem CID 146637578) has the molecular formula C23H22ClFN6O and a molecular weight of 452.92 g/mol. Its IUPAC name is 3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-[(2-chloro-6-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-[(2-chloro-6-fluorophenyl)methyl]benzamide
PubChem CID146637578
Molecular FormulaC23H22ClFN6O
Molecular Weight452.92 g/mol
Exact Mass452.15
IUPAC Name3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-[(2-chloro-6-fluorophenyl)methyl]benzamide
SMILESCC(C)(C)n1nc(-c2cccc(C(=O)NCc3c(F)cccc3Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C23H22ClFN6O/c1-23(2,3)31-21-18(20(26)28-12-29-21)19(30-31)13-6-4-7-14(10-13)22(32)27-11-15-16(24)8-5-9-17(15)25/h4-10,12H,11H2,1-3H3,(H,27,32)(H2,26,28,29)
InChIKeyWMDCLZBKEZRLOO-UHFFFAOYSA-N
XLogP4.55
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-[(2-chloro-6-fluorophenyl)methyl]benzamide?
The IUPAC name of 3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-[(2-chloro-6-fluorophenyl)methyl]benzamide (CID 146637578) is 3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-[(2-chloro-6-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-[(2-chloro-6-fluorophenyl)methyl]benzamide?
The canonical SMILES for 3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-[(2-chloro-6-fluorophenyl)methyl]benzamide is CC(C)(C)n1nc(-c2cccc(C(=O)NCc3c(F)cccc3Cl)c2)c2c(N)ncnc21.
What is the InChIKey of 3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-[(2-chloro-6-fluorophenyl)methyl]benzamide?
The InChIKey is WMDCLZBKEZRLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O/c1-23(2,3)31-21-18(20(26)28-12-29-21)19(30-31)13-6-4-7-14(10-13)22(32)27-11-15-16(24)8-5-9-17(15)25/h4-10,12H,11H2,1-3H3,(H,27,32)(H2,26,28,29).
What are the key properties of 3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-[(2-chloro-6-fluorophenyl)methyl]benzamide?
3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-[(2-chloro-6-fluorophenyl)methyl]benzamide has a molecular weight of 452.92 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-[(2-chloro-6-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 146637578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).