phenyl N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate

C21H17FN6O2 — CID 162386295

IUPACphenyl N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)Oc3ccccc3)c(F)c1)nn2C1CC1
InChIInChI=1S/C21H17FN6O2/c22-15-10-12(6-9-16(15)26-21(29)30-14-4-2-1-3-5-14)18-17-19(23)24-11-25-20(17)28(27-18)13-7-8-13/h1-6,9-11,13H,7-8H2,(H,26,29)(H2,23,24,25)
InChIKeyIAMHFQBGEKDHIO-UHFFFAOYSA-N
MW404.41 g/mol
LogP4.16
Rot. Bonds4

About phenyl N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate

phenyl N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate (PubChem CID 162386295) has the molecular formula C21H17FN6O2 and a molecular weight of 404.41 g/mol. Its IUPAC name is phenyl N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate
PubChem CID162386295
Molecular FormulaC21H17FN6O2
Molecular Weight404.41 g/mol
Exact Mass404.14
IUPAC Namephenyl N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)Oc3ccccc3)c(F)c1)nn2C1CC1
InChIInChI=1S/C21H17FN6O2/c22-15-10-12(6-9-16(15)26-21(29)30-14-4-2-1-3-5-14)18-17-19(23)24-11-25-20(17)28(27-18)13-7-8-13/h1-6,9-11,13H,7-8H2,(H,26,29)(H2,23,24,25)
InChIKeyIAMHFQBGEKDHIO-UHFFFAOYSA-N
XLogP4.16
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate?
The IUPAC name of phenyl N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate (CID 162386295) is phenyl N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate.
What is the SMILES notation for phenyl N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate?
The canonical SMILES for phenyl N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate is Nc1ncnc2c1c(-c1ccc(NC(=O)Oc3ccccc3)c(F)c1)nn2C1CC1.
What is the InChIKey of phenyl N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate?
The InChIKey is IAMHFQBGEKDHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O2/c22-15-10-12(6-9-16(15)26-21(29)30-14-4-2-1-3-5-14)18-17-19(23)24-11-25-20(17)28(27-18)13-7-8-13/h1-6,9-11,13H,7-8H2,(H,26,29)(H2,23,24,25).
What are the key properties of phenyl N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate?
phenyl N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate has a molecular weight of 404.41 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate is sourced from PubChem (CID 162386295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).