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

C38H38FN7O3 — CID 139529677

IUPAC2-[3-[2-amino-6-[4-[[4-(2-hydroxyethyl)piperazin-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(CN4CCN(CCO)CC4)cc3)[nH]c2n1
InChIInChI=1S/C38H38FN7O3/c39-31-19-27(24-8-9-24)18-26-10-11-46(37(49)34(26)31)33-3-1-2-28(30(33)22-48)35-29-20-32(41-36(29)43-38(40)42-35)25-6-4-23(5-7-25)21-45-14-12-44(13-15-45)16-17-47/h1-7,10-11,18-20,24,47-48H,8-9,12-17,21-22H2,(H3,40,41,42,43)
InChIKeyBZFILMQHPUXYPI-UHFFFAOYSA-N
MW659.77 g/mol
LogP4.80
Rot. Bonds9

About 2-[3-[2-amino-6-[4-[[4-(2-hydroxyethyl)piperazin-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-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 139529677) has the molecular formula C38H38FN7O3 and a molecular weight of 659.77 g/mol. Its IUPAC name is 2-[3-[2-amino-6-[4-[[4-(2-hydroxyethyl)piperazin-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-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
PubChem CID139529677
Molecular FormulaC38H38FN7O3
Molecular Weight659.77 g/mol
Exact Mass659.30
IUPAC Name2-[3-[2-amino-6-[4-[[4-(2-hydroxyethyl)piperazin-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(CN4CCN(CCO)CC4)cc3)[nH]c2n1
InChIInChI=1S/C38H38FN7O3/c39-31-19-27(24-8-9-24)18-26-10-11-46(37(49)34(26)31)33-3-1-2-28(30(33)22-48)35-29-20-32(41-36(29)43-38(40)42-35)25-6-4-23(5-7-25)21-45-14-12-44(13-15-45)16-17-47/h1-7,10-11,18-20,24,47-48H,8-9,12-17,21-22H2,(H3,40,41,42,43)
InChIKeyBZFILMQHPUXYPI-UHFFFAOYSA-N
XLogP4.80
TPSA136.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.77
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[3-[2-amino-6-[4-[[4-(2-hydroxyethyl)piperazin-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-[[4-(2-hydroxyethyl)piperazin-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-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 139529677) is 2-[3-[2-amino-6-[4-[[4-(2-hydroxyethyl)piperazin-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-[[4-(2-hydroxyethyl)piperazin-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-[[4-(2-hydroxyethyl)piperazin-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(CN4CCN(CCO)CC4)cc3)[nH]c2n1.
What is the InChIKey of 2-[3-[2-amino-6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The InChIKey is BZFILMQHPUXYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38FN7O3/c39-31-19-27(24-8-9-24)18-26-10-11-46(37(49)34(26)31)33-3-1-2-28(30(33)22-48)35-29-20-32(41-36(29)43-38(40)42-35)25-6-4-23(5-7-25)21-45-14-12-44(13-15-45)16-17-47/h1-7,10-11,18-20,24,47-48H,8-9,12-17,21-22H2,(H3,40,41,42,43).
What are the key properties of 2-[3-[2-amino-6-[4-[[4-(2-hydroxyethyl)piperazin-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-[[4-(2-hydroxyethyl)piperazin-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 659.77 g/mol, XLogP of 4.80, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-amino-6-[4-[[4-(2-hydroxyethyl)piperazin-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 139529677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).