tert-butyl 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate

C32H31F2N5O5 — CID 137018833

IUPACtert-butyl 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cncc4F)nc(Nc4ccc(CC(=O)OC(C)(C)C)cc4)c3c2O)c(OC)c1
InChIInChI=1S/C32H31F2N5O5/c1-32(2,3)44-26(40)12-18-6-9-20(10-7-18)36-30-28-24(37-29(38-30)27-22(33)14-35-15-23(27)34)17-39(31(28)41)16-19-8-11-21(42-4)13-25(19)43-5/h6-11,13-15,17,41H,12,16H2,1-5H3,(H,36,37,38)
InChIKeyOPGKQORLAJNFQF-UHFFFAOYSA-N
MW603.63 g/mol
LogP6.17
Rot. Bonds9

About tert-butyl 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate

tert-butyl 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate (PubChem CID 137018833) has the molecular formula C32H31F2N5O5 and a molecular weight of 603.63 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate
PubChem CID137018833
Molecular FormulaC32H31F2N5O5
Molecular Weight603.63 g/mol
Exact Mass603.23
IUPAC Nametert-butyl 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cncc4F)nc(Nc4ccc(CC(=O)OC(C)(C)C)cc4)c3c2O)c(OC)c1
InChIInChI=1S/C32H31F2N5O5/c1-32(2,3)44-26(40)12-18-6-9-20(10-7-18)36-30-28-24(37-29(38-30)27-22(33)14-35-15-23(27)34)17-39(31(28)41)16-19-8-11-21(42-4)13-25(19)43-5/h6-11,13-15,17,41H,12,16H2,1-5H3,(H,36,37,38)
InChIKeyOPGKQORLAJNFQF-UHFFFAOYSA-N
XLogP6.17
TPSA120.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.63
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate with MolForge

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Related Compounds

Ethyl 6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 15005372
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]-1-methylcyclobutan-1-ol
CID 118102308
9-(2,4-dimethoxybenzyl)-N-(4-fluorophenyl)-8-(pyridin-4-yl)-9H-purin-2-amine
CID 58441997
Methyl 2-[3-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,5-dimethylpyrrolo[2,3-b]pyrazin-7-yl]propanoate
CID 58703149
[3-[2-[(2,4-Dimethoxyphenyl)methylamino]pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol
CID 58824444
N-[(2,4-dimethoxyphenyl)methyl]-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
CID 58824584
N-[(2,4-dimethoxyphenyl)methyl]-4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
CID 58824686
4-(8-(2,4-dimethoxybenzylamino)-3-((R)-piperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl)-3-fluoro benzamide
CID 71226235
4-[8-[(2,4-Dimethoxyphenyl)methylamino]-3-piperidin-3-ylimidazo[1,5-a]pyrazin-1-yl]-3-fluorobenzamide
CID 71226236
2-[2-propan-2-yloxy-4-(pyridin-4-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;2,2,2-trifluoroacetic acid
CID 87145447
(3R)-2-benzyl-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid
CID 90311562

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate (CID 137018833) is tert-butyl 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate is COc1ccc(Cn2cc3nc(-c4c(F)cncc4F)nc(Nc4ccc(CC(=O)OC(C)(C)C)cc4)c3c2O)c(OC)c1.
What is the InChIKey of tert-butyl 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate?
The InChIKey is OPGKQORLAJNFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5O5/c1-32(2,3)44-26(40)12-18-6-9-20(10-7-18)36-30-28-24(37-29(38-30)27-22(33)14-35-15-23(27)34)17-39(31(28)41)16-19-8-11-21(42-4)13-25(19)43-5/h6-11,13-15,17,41H,12,16H2,1-5H3,(H,36,37,38).
What are the key properties of tert-butyl 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate?
tert-butyl 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate has a molecular weight of 603.63 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate is sourced from PubChem (CID 137018833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).