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

C30H37N5O5 — CID 137061135

IUPACtert-butyl N-[3-[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]propyl]carbamate
SMILESCOc1ccc(Cn2cc3nc(CCCNC(=O)OC(C)(C)C)nc(Nc4cccc(C)c4)c3c2O)c(OC)c1
InChIInChI=1S/C30H37N5O5/c1-19-9-7-10-21(15-19)32-27-26-23(33-25(34-27)11-8-14-31-29(37)40-30(2,3)4)18-35(28(26)36)17-20-12-13-22(38-5)16-24(20)39-6/h7,9-10,12-13,15-16,18,36H,8,11,14,17H2,1-6H3,(H,31,37)(H,32,33,34)
InChIKeyJHQVWGOPMVIGCR-UHFFFAOYSA-N
MW547.66 g/mol
LogP5.71
Rot. Bonds10

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

tert-butyl N-[3-[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]propyl]carbamate (PubChem CID 137061135) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is tert-butyl N-[3-[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]propyl]carbamate
PubChem CID137061135
Molecular FormulaC30H37N5O5
Molecular Weight547.66 g/mol
Exact Mass547.28
IUPAC Nametert-butyl N-[3-[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]propyl]carbamate
SMILESCOc1ccc(Cn2cc3nc(CCCNC(=O)OC(C)(C)C)nc(Nc4cccc(C)c4)c3c2O)c(OC)c1
InChIInChI=1S/C30H37N5O5/c1-19-9-7-10-21(15-19)32-27-26-23(33-25(34-27)11-8-14-31-29(37)40-30(2,3)4)18-35(28(26)36)17-20-12-13-22(38-5)16-24(20)39-6/h7,9-10,12-13,15-16,18,36H,8,11,14,17H2,1-6H3,(H,31,37)(H,32,33,34)
InChIKeyJHQVWGOPMVIGCR-UHFFFAOYSA-N
XLogP5.71
TPSA119.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[8-Amino-1-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
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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
2-[2-(2,4-dimethoxyphenyl)imidazo[4,5-b]pyridin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 44528650
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
2-[7-(4-Cyclopentylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenol
CID 168271601
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]propyl]carbamate (CID 137061135) is tert-butyl N-[3-[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]propyl]carbamate is COc1ccc(Cn2cc3nc(CCCNC(=O)OC(C)(C)C)nc(Nc4cccc(C)c4)c3c2O)c(OC)c1.
What is the InChIKey of tert-butyl N-[3-[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]propyl]carbamate?
The InChIKey is JHQVWGOPMVIGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-19-9-7-10-21(15-19)32-27-26-23(33-25(34-27)11-8-14-31-29(37)40-30(2,3)4)18-35(28(26)36)17-20-12-13-22(38-5)16-24(20)39-6/h7,9-10,12-13,15-16,18,36H,8,11,14,17H2,1-6H3,(H,31,37)(H,32,33,34).
What are the key properties of tert-butyl N-[3-[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]propyl]carbamate?
tert-butyl N-[3-[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]propyl]carbamate has a molecular weight of 547.66 g/mol, XLogP of 5.71, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(3-methylanilino)pyrrolo[3,4-d]pyrimidin-2-yl]propyl]carbamate is sourced from PubChem (CID 137061135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).