6-[[4-[3-amino-4-(2-hydroxypropan-2-yl)-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one

C26H27FN4O2 — CID 171528496

IUPAC6-[[4-[3-amino-4-(2-hydroxypropan-2-yl)-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESC/N=C/c1c(-c2cc(C)c(CN3Cc4cccnc4C3=O)c(F)c2)ccc(C(C)(C)O)c1N
InChIInChI=1S/C26H27FN4O2/c1-15-10-17(18-7-8-21(26(2,3)33)23(28)19(18)12-29-4)11-22(27)20(15)14-31-13-16-6-5-9-30-24(16)25(31)32/h5-12,33H,13-14,28H2,1-4H3/b29-12+
InChIKeyGGMZGYIGHIVURO-XKJRVUDJSA-N
MW446.53 g/mol
LogP4.21
Rot. Bonds5

About 6-[[4-[3-amino-4-(2-hydroxypropan-2-yl)-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one

6-[[4-[3-amino-4-(2-hydroxypropan-2-yl)-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 171528496) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 6-[[4-[3-amino-4-(2-hydroxypropan-2-yl)-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name6-[[4-[3-amino-4-(2-hydroxypropan-2-yl)-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID171528496
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name6-[[4-[3-amino-4-(2-hydroxypropan-2-yl)-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESC/N=C/c1c(-c2cc(C)c(CN3Cc4cccnc4C3=O)c(F)c2)ccc(C(C)(C)O)c1N
InChIInChI=1S/C26H27FN4O2/c1-15-10-17(18-7-8-21(26(2,3)33)23(28)19(18)12-29-4)11-22(27)20(15)14-31-13-16-6-5-9-30-24(16)25(31)32/h5-12,33H,13-14,28H2,1-4H3/b29-12+
InChIKeyGGMZGYIGHIVURO-XKJRVUDJSA-N
XLogP4.21
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[[2-(azetidin-1-yl)-6-fluoro-4-[7-(2-hydroxypropan-2-yl)-2-methylindazol-4-yl]phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 171528244
CID 171528185
CID 171528185
2-[[4-[3-amino-4-(3-hydroxyoxetan-3-yl)-2-(methyliminomethyl)phenyl]-2,6-difluorophenyl]methyl]-7-fluoro-3H-isoindol-1-one
CID 171528497
6-[[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 171528087
6-[[4-[3-amino-2-hydrazinyl-5-(2-hydroxypropan-2-yl)phenyl]-2-fluoro-6-methylphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528448
6-[[4-[7-(2-hydroxypropan-2-yl)-2-methylindazol-4-yl]phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 171528373
6-[[2-chloro-6-fluoro-4-[7-(2-hydroxypropan-2-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528252
CID 166076857
CID 166076857
6-[[2-fluoro-4-[7-(2-hydroxypropan-2-yl)-2-methylindazol-4-yl]-6-methoxyphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528417
6-[[2-cyclopentyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 171527988
CID 171528165
CID 171528165
6-[[2-chloro-6-cyclopropyl-4-[7-(2-hydroxypropan-2-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528410

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[3-amino-4-(2-hydroxypropan-2-yl)-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 6-[[4-[3-amino-4-(2-hydroxypropan-2-yl)-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one (CID 171528496) is 6-[[4-[3-amino-4-(2-hydroxypropan-2-yl)-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 6-[[4-[3-amino-4-(2-hydroxypropan-2-yl)-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 6-[[4-[3-amino-4-(2-hydroxypropan-2-yl)-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one is C/N=C/c1c(-c2cc(C)c(CN3Cc4cccnc4C3=O)c(F)c2)ccc(C(C)(C)O)c1N.
What is the InChIKey of 6-[[4-[3-amino-4-(2-hydroxypropan-2-yl)-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is GGMZGYIGHIVURO-XKJRVUDJSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-15-10-17(18-7-8-21(26(2,3)33)23(28)19(18)12-29-4)11-22(27)20(15)14-31-13-16-6-5-9-30-24(16)25(31)32/h5-12,33H,13-14,28H2,1-4H3/b29-12+.
What are the key properties of 6-[[4-[3-amino-4-(2-hydroxypropan-2-yl)-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
6-[[4-[3-amino-4-(2-hydroxypropan-2-yl)-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 446.53 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[3-amino-4-(2-hydroxypropan-2-yl)-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 171528496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).