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

C29H26FN7O2 — CID 121468964

IUPAC2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESNc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2cnn(C3CC3)c2)n1
InChIInChI=1S/C29H26FN7O2/c30-23-11-18(16-4-5-16)10-17-8-9-36(28(39)27(17)23)25-3-1-2-21(22(25)15-38)24-12-26(31)35-29(34-24)33-19-13-32-37(14-19)20-6-7-20/h1-3,8-14,16,20,38H,4-7,15H2,(H3,31,33,34,35)
InChIKeyPQGZSYDTPMUKAG-UHFFFAOYSA-N
MW523.57 g/mol
LogP4.81
Rot. Bonds7

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

2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 121468964) has the molecular formula C29H26FN7O2 and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
PubChem CID121468964
Molecular FormulaC29H26FN7O2
Molecular Weight523.57 g/mol
Exact Mass523.21
IUPAC Name2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESNc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2cnn(C3CC3)c2)n1
InChIInChI=1S/C29H26FN7O2/c30-23-11-18(16-4-5-16)10-17-8-9-36(28(39)27(17)23)25-3-1-2-21(22(25)15-38)24-12-26(31)35-29(34-24)33-19-13-32-37(14-19)20-6-7-20/h1-3,8-14,16,20,38H,4-7,15H2,(H3,31,33,34,35)
InChIKeyPQGZSYDTPMUKAG-UHFFFAOYSA-N
XLogP4.81
TPSA123.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The IUPAC name of 2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 121468964) is 2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.
What is the SMILES notation for 2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The canonical SMILES for 2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2cnn(C3CC3)c2)n1.
What is the InChIKey of 2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The InChIKey is PQGZSYDTPMUKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O2/c30-23-11-18(16-4-5-16)10-17-8-9-36(28(39)27(17)23)25-3-1-2-21(22(25)15-38)24-12-26(31)35-29(34-24)33-19-13-32-37(14-19)20-6-7-20/h1-3,8-14,16,20,38H,4-7,15H2,(H3,31,33,34,35).
What are the key properties of 2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 523.57 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 121468964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).