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

C37H36FN7O2 — CID 139529649

IUPAC2-[3-[2-amino-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESCN1CCN(Cc2ccc(-c3cc4c(-c5cccc(-n6ccc7cc(C8CC8)cc(F)c7c6=O)c5CO)nc(N)nc4[nH]3)cc2)CC1
InChIInChI=1S/C37H36FN7O2/c1-43-13-15-44(16-14-43)20-22-5-7-24(8-6-22)31-19-28-34(41-37(39)42-35(28)40-31)27-3-2-4-32(29(27)21-46)45-12-11-25-17-26(23-9-10-23)18-30(38)33(25)36(45)47/h2-8,11-12,17-19,23,46H,9-10,13-16,20-21H2,1H3,(H3,39,40,41,42)
InChIKeyRSBBWSKFYDXKRI-UHFFFAOYSA-N
MW629.74 g/mol
LogP5.43
Rot. Bonds7

About 2-[3-[2-amino-6-[4-[(4-methylpiperazin-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-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 139529649) has the molecular formula C37H36FN7O2 and a molecular weight of 629.74 g/mol. Its IUPAC name is 2-[3-[2-amino-6-[4-[(4-methylpiperazin-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-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
PubChem CID139529649
Molecular FormulaC37H36FN7O2
Molecular Weight629.74 g/mol
Exact Mass629.29
IUPAC Name2-[3-[2-amino-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESCN1CCN(Cc2ccc(-c3cc4c(-c5cccc(-n6ccc7cc(C8CC8)cc(F)c7c6=O)c5CO)nc(N)nc4[nH]3)cc2)CC1
InChIInChI=1S/C37H36FN7O2/c1-43-13-15-44(16-14-43)20-22-5-7-24(8-6-22)31-19-28-34(41-37(39)42-35(28)40-31)27-3-2-4-32(29(27)21-46)45-12-11-25-17-26(23-9-10-23)18-30(38)33(25)36(45)47/h2-8,11-12,17-19,23,46H,9-10,13-16,20-21H2,1H3,(H3,39,40,41,42)
InChIKeyRSBBWSKFYDXKRI-UHFFFAOYSA-N
XLogP5.43
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.74
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-[2-amino-6-[4-[(4-methylpiperazin-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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Related Compounds

Docirbrutinib
CID 134558471
4-[[4-Amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-ethylpyrrole-2-carbonitrile
CID 117838708
4-[[4-Amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-propan-2-ylpyrrole-2-carbonitrile
CID 117838709
2-(3-{6-amino-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-2-(hydroxymethyl)phenyl)-6-cyclopropyl-8-fluoroisoquinolin-1 (2H)-one
CID 117948653
4-[[4-Amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-methylpyrrole-2-carbonitrile
CID 121362167
2-[3-[6-Amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468958
2-[3-[6-Amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468959
2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468970
2-[3-[2-[(5-Acetyl-1-methylpyrrol-3-yl)amino]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468978
2-[3-[6-Amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121481190
US10793575, Example 87
CID 139529618
US10793575, Example 19
CID 139529633

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-amino-6-[4-[(4-methylpiperazin-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-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 139529649) is 2-[3-[2-amino-6-[4-[(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is CN1CCN(Cc2ccc(-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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The InChIKey is RSBBWSKFYDXKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN7O2/c1-43-13-15-44(16-14-43)20-22-5-7-24(8-6-22)31-19-28-34(41-37(39)42-35(28)40-31)27-3-2-4-32(29(27)21-46)45-12-11-25-17-26(23-9-10-23)18-30(38)33(25)36(45)47/h2-8,11-12,17-19,23,46H,9-10,13-16,20-21H2,1H3,(H3,39,40,41,42).
What are the key properties of 2-[3-[2-amino-6-[4-[(4-methylpiperazin-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-methylpiperazin-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 629.74 g/mol, XLogP of 5.43, 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-[(4-methylpiperazin-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 139529649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).