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

C36H37FN8O3 — CID 139529657

IUPAC2-[3-[2-amino-6-[1-(4-methylpiperazine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESCN1CCN(C(=O)N2CC=C(c3cc4c(-c5cccc(-n6ccc7cc(C8CC8)cc(F)c7c6=O)c5CO)nc(N)nc4[nH]3)CC2)CC1
InChIInChI=1S/C36H37FN8O3/c1-42-13-15-44(16-14-42)36(48)43-10-7-22(8-11-43)29-19-26-32(40-35(38)41-33(26)39-29)25-3-2-4-30(27(25)20-46)45-12-9-23-17-24(21-5-6-21)18-28(37)31(23)34(45)47/h2-4,7,9,12,17-19,21,46H,5-6,8,10-11,13-16,20H2,1H3,(H3,38,39,40,41)
InChIKeyMJKMVJSOHIGIKI-UHFFFAOYSA-N
MW648.74 g/mol
LogP4.48
Rot. Bonds5

About 2-[3-[2-amino-6-[1-(4-methylpiperazine-1-carbonyl)-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-(4-methylpiperazine-1-carbonyl)-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 139529657) has the molecular formula C36H37FN8O3 and a molecular weight of 648.74 g/mol. Its IUPAC name is 2-[3-[2-amino-6-[1-(4-methylpiperazine-1-carbonyl)-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-(4-methylpiperazine-1-carbonyl)-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 CID139529657
Molecular FormulaC36H37FN8O3
Molecular Weight648.74 g/mol
Exact Mass648.30
IUPAC Name2-[3-[2-amino-6-[1-(4-methylpiperazine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESCN1CCN(C(=O)N2CC=C(c3cc4c(-c5cccc(-n6ccc7cc(C8CC8)cc(F)c7c6=O)c5CO)nc(N)nc4[nH]3)CC2)CC1
InChIInChI=1S/C36H37FN8O3/c1-42-13-15-44(16-14-42)36(48)43-10-7-22(8-11-43)29-19-26-32(40-35(38)41-33(26)39-29)25-3-2-4-30(27(25)20-46)45-12-9-23-17-24(21-5-6-21)18-28(37)31(23)34(45)47/h2-4,7,9,12,17-19,21,46H,5-6,8,10-11,13-16,20H2,1H3,(H3,38,39,40,41)
InChIKeyMJKMVJSOHIGIKI-UHFFFAOYSA-N
XLogP4.48
TPSA136.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.74
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-[2-amino-6-[1-(4-methylpiperazine-1-carbonyl)-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-(4-methylpiperazine-1-carbonyl)-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-(4-methylpiperazine-1-carbonyl)-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 139529657) is 2-[3-[2-amino-6-[1-(4-methylpiperazine-1-carbonyl)-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-(4-methylpiperazine-1-carbonyl)-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-(4-methylpiperazine-1-carbonyl)-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 CN1CCN(C(=O)N2CC=C(c3cc4c(-c5cccc(-n6ccc7cc(C8CC8)cc(F)c7c6=O)c5CO)nc(N)nc4[nH]3)CC2)CC1.
What is the InChIKey of 2-[3-[2-amino-6-[1-(4-methylpiperazine-1-carbonyl)-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 MJKMVJSOHIGIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN8O3/c1-42-13-15-44(16-14-42)36(48)43-10-7-22(8-11-43)29-19-26-32(40-35(38)41-33(26)39-29)25-3-2-4-30(27(25)20-46)45-12-9-23-17-24(21-5-6-21)18-28(37)31(23)34(45)47/h2-4,7,9,12,17-19,21,46H,5-6,8,10-11,13-16,20H2,1H3,(H3,38,39,40,41).
What are the key properties of 2-[3-[2-amino-6-[1-(4-methylpiperazine-1-carbonyl)-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-(4-methylpiperazine-1-carbonyl)-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 648.74 g/mol, XLogP of 4.48, 5 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-[1-(4-methylpiperazine-1-carbonyl)-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 139529657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).