3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide

C28H29F2N5O4 — CID 137128830

IUPAC3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide
SMILESCCNC(=O)C1CC(Nc2nc(-c3c(F)cccc3F)nc3cn(Cc4ccc(OC)cc4OC)c(O)c23)C1
InChIInChI=1S/C28H29F2N5O4/c1-4-31-27(36)16-10-17(11-16)32-26-24-21(33-25(34-26)23-19(29)6-5-7-20(23)30)14-35(28(24)37)13-15-8-9-18(38-2)12-22(15)39-3/h5-9,12,14,16-17,37H,4,10-11,13H2,1-3H3,(H,31,36)(H,32,33,34)
InChIKeyVWFBOPSDUADCKJ-UHFFFAOYSA-N
MW537.57 g/mol
LogP4.47
Rot. Bonds9

About 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide

3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide (PubChem CID 137128830) has the molecular formula C28H29F2N5O4 and a molecular weight of 537.57 g/mol. Its IUPAC name is 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide
PubChem CID137128830
Molecular FormulaC28H29F2N5O4
Molecular Weight537.57 g/mol
Exact Mass537.22
IUPAC Name3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide
SMILESCCNC(=O)C1CC(Nc2nc(-c3c(F)cccc3F)nc3cn(Cc4ccc(OC)cc4OC)c(O)c23)C1
InChIInChI=1S/C28H29F2N5O4/c1-4-31-27(36)16-10-17(11-16)32-26-24-21(33-25(34-26)23-19(29)6-5-7-20(23)30)14-35(28(24)37)13-15-8-9-18(38-2)12-22(15)39-3/h5-9,12,14,16-17,37H,4,10-11,13H2,1-3H3,(H,31,36)(H,32,33,34)
InChIKeyVWFBOPSDUADCKJ-UHFFFAOYSA-N
XLogP4.47
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide with MolForge

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Related Compounds

3-{3-[(4-Methoxyphenyl)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}-N-(3,4,5-trimethoxyphenyl)propanamide
CID 16009029
3-[8-Amino-1-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44539192
3-Cyclobutyl-1-(2-ethoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 57960806
3-Cyclobutyl-1-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 57961010
N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanamide
CID 122445590
N-benzyl-2-(2,4-dimethoxyphenyl)-1H-imidazo[4,5-c]pyridin-4-amine
CID 44531385
3-[8-Amino-1-(2-ethoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44538698
1-[4-[8-Amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone
CID 118102243
3-[8-Amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol
CID 118102267
3-[8-Amino-1-[4-(3-fluoro-5-phenylmethoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 118102280
3-[8-Amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(hydroxymethyl)cyclobutan-1-ol
CID 118102290
3-[8-Amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-one
CID 118102293

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide?
The IUPAC name of 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide (CID 137128830) is 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide.
What is the SMILES notation for 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide?
The canonical SMILES for 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide is CCNC(=O)C1CC(Nc2nc(-c3c(F)cccc3F)nc3cn(Cc4ccc(OC)cc4OC)c(O)c23)C1.
What is the InChIKey of 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide?
The InChIKey is VWFBOPSDUADCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O4/c1-4-31-27(36)16-10-17(11-16)32-26-24-21(33-25(34-26)23-19(29)6-5-7-20(23)30)14-35(28(24)37)13-15-8-9-18(38-2)12-22(15)39-3/h5-9,12,14,16-17,37H,4,10-11,13H2,1-3H3,(H,31,36)(H,32,33,34).
What are the key properties of 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide?
3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide has a molecular weight of 537.57 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide is sourced from PubChem (CID 137128830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).