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

C30H28FN7O2 — CID 121468960

IUPAC2-[3-[6-amino-2-[[1-(cyclopropylmethyl)pyrazol-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(CC3CC3)c2)n1
InChIInChI=1S/C30H28FN7O2/c31-24-11-20(18-6-7-18)10-19-8-9-38(29(40)28(19)24)26-3-1-2-22(23(26)16-39)25-12-27(32)36-30(35-25)34-21-13-33-37(15-21)14-17-4-5-17/h1-3,8-13,15,17-18,39H,4-7,14,16H2,(H3,32,34,35,36)
InChIKeyUYVZPPLRRPRUHV-UHFFFAOYSA-N
MW537.60 g/mol
LogP4.89
Rot. Bonds8

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

2-[3-[6-amino-2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 121468960) has the molecular formula C30H28FN7O2 and a molecular weight of 537.60 g/mol. Its IUPAC name is 2-[3-[6-amino-2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[6-amino-2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
PubChem CID121468960
Molecular FormulaC30H28FN7O2
Molecular Weight537.60 g/mol
Exact Mass537.23
IUPAC Name2-[3-[6-amino-2-[[1-(cyclopropylmethyl)pyrazol-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(CC3CC3)c2)n1
InChIInChI=1S/C30H28FN7O2/c31-24-11-20(18-6-7-18)10-19-8-9-38(29(40)28(19)24)26-3-1-2-22(23(26)16-39)25-12-27(32)36-30(35-25)34-21-13-33-37(15-21)14-17-4-5-17/h1-3,8-13,15,17-18,39H,4-7,14,16H2,(H3,32,34,35,36)
InChIKeyUYVZPPLRRPRUHV-UHFFFAOYSA-N
XLogP4.89
TPSA123.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 54.89
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-(cyclopropylmethyl)pyrazol-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-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 121468960) is 2-[3-[6-amino-2-[[1-(cyclopropylmethyl)pyrazol-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-(cyclopropylmethyl)pyrazol-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-(cyclopropylmethyl)pyrazol-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(CC3CC3)c2)n1.
What is the InChIKey of 2-[3-[6-amino-2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The InChIKey is UYVZPPLRRPRUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O2/c31-24-11-20(18-6-7-18)10-19-8-9-38(29(40)28(19)24)26-3-1-2-22(23(26)16-39)25-12-27(32)36-30(35-25)34-21-13-33-37(15-21)14-17-4-5-17/h1-3,8-13,15,17-18,39H,4-7,14,16H2,(H3,32,34,35,36).
What are the key properties of 2-[3-[6-amino-2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
2-[3-[6-amino-2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 537.60 g/mol, XLogP of 4.89, 8 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-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 121468960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).