2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

C26H22FN7O2 — CID 121468970

IUPAC2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESNc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2cn[nH]c2)n1
InChIInChI=1S/C26H22FN7O2/c27-20-9-16(14-4-5-14)8-15-6-7-34(25(36)24(15)20)22-3-1-2-18(19(22)13-35)21-10-23(28)33-26(32-21)31-17-11-29-30-12-17/h1-3,6-12,14,35H,4-5,13H2,(H,29,30)(H3,28,31,32,33)
InChIKeyNJGDFGACAXOPEH-UHFFFAOYSA-N
MW483.51 g/mol
LogP4.01
Rot. Bonds6

About 2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 121468970) has the molecular formula C26H22FN7O2 and a molecular weight of 483.51 g/mol. Its IUPAC name is 2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
PubChem CID121468970
Molecular FormulaC26H22FN7O2
Molecular Weight483.51 g/mol
Exact Mass483.18
IUPAC Name2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESNc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2cn[nH]c2)n1
InChIInChI=1S/C26H22FN7O2/c27-20-9-16(14-4-5-14)8-15-6-7-34(25(36)24(15)20)22-3-1-2-18(19(22)13-35)21-10-23(28)33-26(32-21)31-17-11-29-30-12-17/h1-3,6-12,14,35H,4-5,13H2,(H,29,30)(H3,28,31,32,33)
InChIKeyNJGDFGACAXOPEH-UHFFFAOYSA-N
XLogP4.01
TPSA134.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The IUPAC name of 2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 121468970) is 2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.
What is the SMILES notation for 2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The canonical SMILES for 2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2cn[nH]c2)n1.
What is the InChIKey of 2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The InChIKey is NJGDFGACAXOPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7O2/c27-20-9-16(14-4-5-14)8-15-6-7-34(25(36)24(15)20)22-3-1-2-18(19(22)13-35)21-10-23(28)33-26(32-21)31-17-11-29-30-12-17/h1-3,6-12,14,35H,4-5,13H2,(H,29,30)(H3,28,31,32,33).
What are the key properties of 2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 483.51 g/mol, XLogP of 4.01, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 121468970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).