1-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-chloro-6-fluorophenyl)propan-1-one

C24H23ClFN5O — CID 148605957

IUPAC1-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-chloro-6-fluorophenyl)propan-1-one
SMILESCC(C)(C)n1nc(-c2ccc(C(=O)CCc3c(F)cccc3Cl)cc2)c2c(N)ncnc21
InChIInChI=1S/C24H23ClFN5O/c1-24(2,3)31-23-20(22(27)28-13-29-23)21(30-31)15-9-7-14(8-10-15)19(32)12-11-16-17(25)5-4-6-18(16)26/h4-10,13H,11-12H2,1-3H3,(H2,27,28,29)
InChIKeyNDKHHLTYCFUUTM-UHFFFAOYSA-N
MW451.93 g/mol
LogP5.44
Rot. Bonds5

About 1-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-chloro-6-fluorophenyl)propan-1-one

1-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-chloro-6-fluorophenyl)propan-1-one (PubChem CID 148605957) has the molecular formula C24H23ClFN5O and a molecular weight of 451.93 g/mol. Its IUPAC name is 1-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-chloro-6-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-chloro-6-fluorophenyl)propan-1-one
PubChem CID148605957
Molecular FormulaC24H23ClFN5O
Molecular Weight451.93 g/mol
Exact Mass451.16
IUPAC Name1-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-chloro-6-fluorophenyl)propan-1-one
SMILESCC(C)(C)n1nc(-c2ccc(C(=O)CCc3c(F)cccc3Cl)cc2)c2c(N)ncnc21
InChIInChI=1S/C24H23ClFN5O/c1-24(2,3)31-23-20(22(27)28-13-29-23)21(30-31)15-9-7-14(8-10-15)19(32)12-11-16-17(25)5-4-6-18(16)26/h4-10,13H,11-12H2,1-3H3,(H2,27,28,29)
InChIKeyNDKHHLTYCFUUTM-UHFFFAOYSA-N
XLogP5.44
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.93
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-chloro-6-fluorophenyl)propan-1-one?
The IUPAC name of 1-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-chloro-6-fluorophenyl)propan-1-one (CID 148605957) is 1-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-chloro-6-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-chloro-6-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-chloro-6-fluorophenyl)propan-1-one is CC(C)(C)n1nc(-c2ccc(C(=O)CCc3c(F)cccc3Cl)cc2)c2c(N)ncnc21.
What is the InChIKey of 1-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-chloro-6-fluorophenyl)propan-1-one?
The InChIKey is NDKHHLTYCFUUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O/c1-24(2,3)31-23-20(22(27)28-13-29-23)21(30-31)15-9-7-14(8-10-15)19(32)12-11-16-17(25)5-4-6-18(16)26/h4-10,13H,11-12H2,1-3H3,(H2,27,28,29).
What are the key properties of 1-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-chloro-6-fluorophenyl)propan-1-one?
1-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-chloro-6-fluorophenyl)propan-1-one has a molecular weight of 451.93 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-chloro-6-fluorophenyl)propan-1-one is sourced from PubChem (CID 148605957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).