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

C30H28FN7O3 — CID 121468962

IUPAC2-[3-[6-amino-2-[[1-[1-(hydroxymethyl)cyclopropyl]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(C3(CO)CC3)c2)n1
InChIInChI=1S/C30H28FN7O3/c31-23-11-19(17-4-5-17)10-18-6-9-37(28(41)27(18)23)25-3-1-2-21(22(25)15-39)24-12-26(32)36-29(35-24)34-20-13-33-38(14-20)30(16-40)7-8-30/h1-3,6,9-14,17,39-40H,4-5,7-8,15-16H2,(H3,32,34,35,36)
InChIKeyWJDRBYPVTUHZJH-UHFFFAOYSA-N
MW553.60 g/mol
LogP3.96
Rot. Bonds8

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

2-[3-[6-amino-2-[[1-[1-(hydroxymethyl)cyclopropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 121468962) has the molecular formula C30H28FN7O3 and a molecular weight of 553.60 g/mol. Its IUPAC name is 2-[3-[6-amino-2-[[1-[1-(hydroxymethyl)cyclopropyl]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-[1-(hydroxymethyl)cyclopropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
PubChem CID121468962
Molecular FormulaC30H28FN7O3
Molecular Weight553.60 g/mol
Exact Mass553.22
IUPAC Name2-[3-[6-amino-2-[[1-[1-(hydroxymethyl)cyclopropyl]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(C3(CO)CC3)c2)n1
InChIInChI=1S/C30H28FN7O3/c31-23-11-19(17-4-5-17)10-18-6-9-37(28(41)27(18)23)25-3-1-2-21(22(25)15-39)24-12-26(32)36-29(35-24)34-20-13-33-38(14-20)30(16-40)7-8-30/h1-3,6,9-14,17,39-40H,4-5,7-8,15-16H2,(H3,32,34,35,36)
InChIKeyWJDRBYPVTUHZJH-UHFFFAOYSA-N
XLogP3.96
TPSA144.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.60
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-amino-2-[[1-[1-(hydroxymethyl)cyclopropyl]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-[1-(hydroxymethyl)cyclopropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 121468962) is 2-[3-[6-amino-2-[[1-[1-(hydroxymethyl)cyclopropyl]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-[1-(hydroxymethyl)cyclopropyl]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-[1-(hydroxymethyl)cyclopropyl]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(C3(CO)CC3)c2)n1.
What is the InChIKey of 2-[3-[6-amino-2-[[1-[1-(hydroxymethyl)cyclopropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The InChIKey is WJDRBYPVTUHZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O3/c31-23-11-19(17-4-5-17)10-18-6-9-37(28(41)27(18)23)25-3-1-2-21(22(25)15-39)24-12-26(32)36-29(35-24)34-20-13-33-38(14-20)30(16-40)7-8-30/h1-3,6,9-14,17,39-40H,4-5,7-8,15-16H2,(H3,32,34,35,36).
What are the key properties of 2-[3-[6-amino-2-[[1-[1-(hydroxymethyl)cyclopropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
2-[3-[6-amino-2-[[1-[1-(hydroxymethyl)cyclopropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 553.60 g/mol, XLogP of 3.96, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-amino-2-[[1-[1-(hydroxymethyl)cyclopropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 121468962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).