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

C34H30FN7O3 — CID 139529648

IUPAC2-[3-[2-amino-6-(6-morpholin-4-yl-3-pyridinyl)-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(-c3ccc(N4CCOCC4)nc3)[nH]c2n1
InChIInChI=1S/C34H30FN7O3/c35-26-15-22(19-4-5-19)14-20-8-9-42(33(44)30(20)26)28-3-1-2-23(25(28)18-43)31-24-16-27(38-32(24)40-34(36)39-31)21-6-7-29(37-17-21)41-10-12-45-13-11-41/h1-3,6-9,14-17,19,43H,4-5,10-13,18H2,(H3,36,38,39,40)
InChIKeyKSOIQJZNDSNEBS-UHFFFAOYSA-N
MW603.66 g/mol
LogP4.92
Rot. Bonds6

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

2-[3-[2-amino-6-(6-morpholin-4-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 139529648) has the molecular formula C34H30FN7O3 and a molecular weight of 603.66 g/mol. Its IUPAC name is 2-[3-[2-amino-6-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
PubChem CID139529648
Molecular FormulaC34H30FN7O3
Molecular Weight603.66 g/mol
Exact Mass603.24
IUPAC Name2-[3-[2-amino-6-(6-morpholin-4-yl-3-pyridinyl)-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(-c3ccc(N4CCOCC4)nc3)[nH]c2n1
InChIInChI=1S/C34H30FN7O3/c35-26-15-22(19-4-5-19)14-20-8-9-42(33(44)30(20)26)28-3-1-2-23(25(28)18-43)31-24-16-27(38-32(24)40-34(36)39-31)21-6-7-29(37-17-21)41-10-12-45-13-11-41/h1-3,6-9,14-17,19,43H,4-5,10-13,18H2,(H3,36,38,39,40)
InChIKeyKSOIQJZNDSNEBS-UHFFFAOYSA-N
XLogP4.92
TPSA135.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.66
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[3-[2-amino-6-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 139529648) is 2-[3-[2-amino-6-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-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(-c3ccc(N4CCOCC4)nc3)[nH]c2n1.
What is the InChIKey of 2-[3-[2-amino-6-(6-morpholin-4-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The InChIKey is KSOIQJZNDSNEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN7O3/c35-26-15-22(19-4-5-19)14-20-8-9-42(33(44)30(20)26)28-3-1-2-23(25(28)18-43)31-24-16-27(38-32(24)40-34(36)39-31)21-6-7-29(37-17-21)41-10-12-45-13-11-41/h1-3,6-9,14-17,19,43H,4-5,10-13,18H2,(H3,36,38,39,40).
What are the key properties of 2-[3-[2-amino-6-(6-morpholin-4-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
2-[3-[2-amino-6-(6-morpholin-4-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 603.66 g/mol, XLogP of 4.92, 6 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-(6-morpholin-4-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 139529648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).