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

C36H32FN7O3 — CID 139529609

IUPAC2-[3-[2-amino-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-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(CN4CCNC(=O)C4)cc3)[nH]c2n1
InChIInChI=1S/C36H32FN7O3/c37-28-15-24(21-8-9-21)14-23-10-12-44(35(47)32(23)28)30-3-1-2-25(27(30)19-45)33-26-16-29(40-34(26)42-36(38)41-33)22-6-4-20(5-7-22)17-43-13-11-39-31(46)18-43/h1-7,10,12,14-16,21,45H,8-9,11,13,17-19H2,(H,39,46)(H3,38,40,41,42)
InChIKeyNCCZMIFFXDHQQR-UHFFFAOYSA-N
MW629.70 g/mol
LogP4.62
Rot. Bonds7

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

2-[3-[2-amino-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 139529609) has the molecular formula C36H32FN7O3 and a molecular weight of 629.70 g/mol. Its IUPAC name is 2-[3-[2-amino-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-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-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
PubChem CID139529609
Molecular FormulaC36H32FN7O3
Molecular Weight629.70 g/mol
Exact Mass629.26
IUPAC Name2-[3-[2-amino-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-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(CN4CCNC(=O)C4)cc3)[nH]c2n1
InChIInChI=1S/C36H32FN7O3/c37-28-15-24(21-8-9-21)14-23-10-12-44(35(47)32(23)28)30-3-1-2-25(27(30)19-45)33-26-16-29(40-34(26)42-36(38)41-33)22-6-4-20(5-7-22)17-43-13-11-39-31(46)18-43/h1-7,10,12,14-16,21,45H,8-9,11,13,17-19H2,(H,39,46)(H3,38,40,41,42)
InChIKeyNCCZMIFFXDHQQR-UHFFFAOYSA-N
XLogP4.62
TPSA142.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.70
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[3-[2-amino-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-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-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-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-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 139529609) is 2-[3-[2-amino-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-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-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-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-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-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(CN4CCNC(=O)C4)cc3)[nH]c2n1.
What is the InChIKey of 2-[3-[2-amino-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The InChIKey is NCCZMIFFXDHQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN7O3/c37-28-15-24(21-8-9-21)14-23-10-12-44(35(47)32(23)28)30-3-1-2-25(27(30)19-45)33-26-16-29(40-34(26)42-36(38)41-33)22-6-4-20(5-7-22)17-43-13-11-39-31(46)18-43/h1-7,10,12,14-16,21,45H,8-9,11,13,17-19H2,(H,39,46)(H3,38,40,41,42).
What are the key properties of 2-[3-[2-amino-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
2-[3-[2-amino-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 629.70 g/mol, XLogP of 4.62, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-amino-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 139529609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).