tert-butyl N-[2-[[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]amino]ethyl]carbamate

C29H36N6O5 — CID 137139859

IUPACtert-butyl N-[2-[[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]amino]ethyl]carbamate
SMILESCOc1ccc(Cn2cc3nc(NCCNC(=O)OC(C)(C)C)nc(Nc4cccc(C)c4)c3c2O)c(OC)c1
InChIInChI=1S/C29H36N6O5/c1-18-8-7-9-20(14-18)32-25-24-22(33-27(34-25)30-12-13-31-28(37)40-29(2,3)4)17-35(26(24)36)16-19-10-11-21(38-5)15-23(19)39-6/h7-11,14-15,17,36H,12-13,16H2,1-6H3,(H,31,37)(H2,30,32,33,34)
InChIKeyHCBJZRPXESTBSU-UHFFFAOYSA-N
MW548.64 g/mol
LogP5.19
Rot. Bonds10

About tert-butyl N-[2-[[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]amino]ethyl]carbamate (PubChem CID 137139859) has the molecular formula C29H36N6O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is tert-butyl N-[2-[[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]amino]ethyl]carbamate
PubChem CID137139859
Molecular FormulaC29H36N6O5
Molecular Weight548.64 g/mol
Exact Mass548.27
IUPAC Nametert-butyl N-[2-[[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]amino]ethyl]carbamate
SMILESCOc1ccc(Cn2cc3nc(NCCNC(=O)OC(C)(C)C)nc(Nc4cccc(C)c4)c3c2O)c(OC)c1
InChIInChI=1S/C29H36N6O5/c1-18-8-7-9-20(14-18)32-25-24-22(33-27(34-25)30-12-13-31-28(37)40-29(2,3)4)17-35(26(24)36)16-19-10-11-21(38-5)15-23(19)39-6/h7-11,14-15,17,36H,12-13,16H2,1-6H3,(H,31,37)(H2,30,32,33,34)
InChIKeyHCBJZRPXESTBSU-UHFFFAOYSA-N
XLogP5.19
TPSA131.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylamino)-9-(3,5-dimethoxyphenyl)-7-(2-methoxybenzyl)-7H-purin-8(9H)-one
CID 16064568
3-[8-Amino-1-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44539192
N-benzyl-2-(2,4-dimethoxyphenyl)-1H-imidazo[4,5-c]pyridin-4-amine
CID 44531385
N-[6-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]formamide
CID 49795390
N-benzyl-7-(4-cyclopentylpiperazin-1-yl)-2-(2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-amine
CID 168271709
2-(2,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)imidazo[1,2-a]pyridin-7-amine
CID 168274048
2-(4-Methoxy-2-phenylmethoxyphenyl)-7-piperazin-1-ylimidazo[1,2-a]pyridine
CID 168276718
2-(2,4-Dimethoxyphenyl)-7-piperazin-1-ylimidazo[1,2-a]pyridine
CID 168285327
Tert-butyl 4-[2-[4-methoxy-2-(3-pyrrolidin-1-ylpropoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate
CID 168286056
2-(2,4-dimethoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)imidazo[1,2-a]pyridin-7-amine
CID 168286627
3-[8-Amino-1-(2-ethoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44538698
tert-butyl N-[1-[2-(5-cyano-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]carbamate
CID 140914432

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]amino]ethyl]carbamate (CID 137139859) is tert-butyl N-[2-[[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]amino]ethyl]carbamate is COc1ccc(Cn2cc3nc(NCCNC(=O)OC(C)(C)C)nc(Nc4cccc(C)c4)c3c2O)c(OC)c1.
What is the InChIKey of tert-butyl N-[2-[[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]amino]ethyl]carbamate?
The InChIKey is HCBJZRPXESTBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O5/c1-18-8-7-9-20(14-18)32-25-24-22(33-27(34-25)30-12-13-31-28(37)40-29(2,3)4)17-35(26(24)36)16-19-10-11-21(38-5)15-23(19)39-6/h7-11,14-15,17,36H,12-13,16H2,1-6H3,(H,31,37)(H2,30,32,33,34).
What are the key properties of tert-butyl N-[2-[[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]amino]ethyl]carbamate has a molecular weight of 548.64 g/mol, XLogP of 5.19, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]amino]ethyl]carbamate is sourced from PubChem (CID 137139859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).