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

C38H39FN6O3 — CID 134558537

IUPAC2-[3-[2-amino-6-[4-[(2,6-dimethylmorpholin-4-yl)methyl]cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESCC1CN(CC2=CCC(c3cc4c(-c5cccc(-n6ccc7cc(C8CC8)cc(F)c7c6=O)c5CO)nc(N)nc4[nH]3)C=C2)CC(C)O1
InChIInChI=1S/C38H39FN6O3/c1-21-17-44(18-22(2)48-21)19-23-6-8-25(9-7-23)32-16-29-35(42-38(40)43-36(29)41-32)28-4-3-5-33(30(28)20-46)45-13-12-26-14-27(24-10-11-24)15-31(39)34(26)37(45)47/h3-8,12-16,21-22,24-25,46H,9-11,17-20H2,1-2H3,(H3,40,41,42,43)
InChIKeyWNTSHXLLQJTCEF-UHFFFAOYSA-N
MW646.77 g/mol
LogP6.10
Rot. Bonds7

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

2-[3-[2-amino-6-[4-[(2,6-dimethylmorpholin-4-yl)methyl]cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 134558537) has the molecular formula C38H39FN6O3 and a molecular weight of 646.77 g/mol. Its IUPAC name is 2-[3-[2-amino-6-[4-[(2,6-dimethylmorpholin-4-yl)methyl]cyclohexa-2,4-dien-1-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-[4-[(2,6-dimethylmorpholin-4-yl)methyl]cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
PubChem CID134558537
Molecular FormulaC38H39FN6O3
Molecular Weight646.77 g/mol
Exact Mass646.31
IUPAC Name2-[3-[2-amino-6-[4-[(2,6-dimethylmorpholin-4-yl)methyl]cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESCC1CN(CC2=CCC(c3cc4c(-c5cccc(-n6ccc7cc(C8CC8)cc(F)c7c6=O)c5CO)nc(N)nc4[nH]3)C=C2)CC(C)O1
InChIInChI=1S/C38H39FN6O3/c1-21-17-44(18-22(2)48-21)19-23-6-8-25(9-7-23)32-16-29-35(42-38(40)43-36(29)41-32)28-4-3-5-33(30(28)20-46)45-13-12-26-14-27(24-10-11-24)15-31(39)34(26)37(45)47/h3-8,12-16,21-22,24-25,46H,9-11,17-20H2,1-2H3,(H3,40,41,42,43)
InChIKeyWNTSHXLLQJTCEF-UHFFFAOYSA-N
XLogP6.10
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.77
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-[2-amino-6-[4-[(2,6-dimethylmorpholin-4-yl)methyl]cyclohexa-2,4-dien-1-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-[4-[(2,6-dimethylmorpholin-4-yl)methyl]cyclohexa-2,4-dien-1-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-[4-[(2,6-dimethylmorpholin-4-yl)methyl]cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 134558537) is 2-[3-[2-amino-6-[4-[(2,6-dimethylmorpholin-4-yl)methyl]cyclohexa-2,4-dien-1-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-[4-[(2,6-dimethylmorpholin-4-yl)methyl]cyclohexa-2,4-dien-1-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-[4-[(2,6-dimethylmorpholin-4-yl)methyl]cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is CC1CN(CC2=CCC(c3cc4c(-c5cccc(-n6ccc7cc(C8CC8)cc(F)c7c6=O)c5CO)nc(N)nc4[nH]3)C=C2)CC(C)O1.
What is the InChIKey of 2-[3-[2-amino-6-[4-[(2,6-dimethylmorpholin-4-yl)methyl]cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The InChIKey is WNTSHXLLQJTCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN6O3/c1-21-17-44(18-22(2)48-21)19-23-6-8-25(9-7-23)32-16-29-35(42-38(40)43-36(29)41-32)28-4-3-5-33(30(28)20-46)45-13-12-26-14-27(24-10-11-24)15-31(39)34(26)37(45)47/h3-8,12-16,21-22,24-25,46H,9-11,17-20H2,1-2H3,(H3,40,41,42,43).
What are the key properties of 2-[3-[2-amino-6-[4-[(2,6-dimethylmorpholin-4-yl)methyl]cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
2-[3-[2-amino-6-[4-[(2,6-dimethylmorpholin-4-yl)methyl]cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 646.77 g/mol, XLogP of 6.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-amino-6-[4-[(2,6-dimethylmorpholin-4-yl)methyl]cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 134558537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).