2-[3-[2-amino-6-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

C36H36FN7O4 — CID 139529688

IUPAC2-[3-[2-amino-6-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESNc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2cc(C3=CCN(C(=O)CN4CCOCC4)CC3)[nH]c2n1
InChIInChI=1S/C36H36FN7O4/c37-28-17-24(21-4-5-21)16-23-8-11-44(35(47)32(23)28)30-3-1-2-25(27(30)20-45)33-26-18-29(39-34(26)41-36(38)40-33)22-6-9-43(10-7-22)31(46)19-42-12-14-48-15-13-42/h1-3,6,8,11,16-18,21,45H,4-5,7,9-10,12-15,19-20H2,(H3,38,39,40,41)
InChIKeyYLELJKANOPBAHU-UHFFFAOYSA-N
MW649.73 g/mol
LogP3.97
Rot. Bonds7

About 2-[3-[2-amino-6-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

2-[3-[2-amino-6-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 139529688) has the molecular formula C36H36FN7O4 and a molecular weight of 649.73 g/mol. Its IUPAC name is 2-[3-[2-amino-6-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[2-amino-6-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
PubChem CID139529688
Molecular FormulaC36H36FN7O4
Molecular Weight649.73 g/mol
Exact Mass649.28
IUPAC Name2-[3-[2-amino-6-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESNc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2cc(C3=CCN(C(=O)CN4CCOCC4)CC3)[nH]c2n1
InChIInChI=1S/C36H36FN7O4/c37-28-17-24(21-4-5-21)16-23-8-11-44(35(47)32(23)28)30-3-1-2-25(27(30)20-45)33-26-18-29(39-34(26)41-36(38)40-33)22-6-9-43(10-7-22)31(46)19-42-12-14-48-15-13-42/h1-3,6,8,11,16-18,21,45H,4-5,7,9-10,12-15,19-20H2,(H3,38,39,40,41)
InChIKeyYLELJKANOPBAHU-UHFFFAOYSA-N
XLogP3.97
TPSA142.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.73
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[3-[2-amino-6-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]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-[2-amino-6-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The IUPAC name of 2-[3-[2-amino-6-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 139529688) is 2-[3-[2-amino-6-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.
What is the SMILES notation for 2-[3-[2-amino-6-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The canonical SMILES for 2-[3-[2-amino-6-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is Nc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2cc(C3=CCN(C(=O)CN4CCOCC4)CC3)[nH]c2n1.
What is the InChIKey of 2-[3-[2-amino-6-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The InChIKey is YLELJKANOPBAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN7O4/c37-28-17-24(21-4-5-21)16-23-8-11-44(35(47)32(23)28)30-3-1-2-25(27(30)20-45)33-26-18-29(39-34(26)41-36(38)40-33)22-6-9-43(10-7-22)31(46)19-42-12-14-48-15-13-42/h1-3,6,8,11,16-18,21,45H,4-5,7,9-10,12-15,19-20H2,(H3,38,39,40,41).
What are the key properties of 2-[3-[2-amino-6-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
2-[3-[2-amino-6-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 649.73 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-amino-6-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 139529688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).