tert-butyl 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate

C27H33N5O6 — CID 66867309

IUPACtert-butyl 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
SMILESCCCOc1ccc2c(c1-c1ncnc3c(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)c[nH]c13)OCO2
InChIInChI=1S/C27H33N5O6/c1-5-12-35-18-6-7-19-24(37-15-36-19)20(18)22-23-21(29-14-30-22)17(13-28-23)25(33)31-16-8-10-32(11-9-16)26(34)38-27(2,3)4/h6-7,13-14,16,28H,5,8-12,15H2,1-4H3,(H,31,33)
InChIKeyRYFZZQQEGOIYAS-UHFFFAOYSA-N
MW523.59 g/mol
LogP4.27
Rot. Bonds6

About tert-butyl 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 66867309) has the molecular formula C27H33N5O6 and a molecular weight of 523.59 g/mol. Its IUPAC name is tert-butyl 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
PubChem CID66867309
Molecular FormulaC27H33N5O6
Molecular Weight523.59 g/mol
Exact Mass523.24
IUPAC Nametert-butyl 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
SMILESCCCOc1ccc2c(c1-c1ncnc3c(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)c[nH]c13)OCO2
InChIInChI=1S/C27H33N5O6/c1-5-12-35-18-6-7-19-24(37-15-36-19)20(18)22-23-21(29-14-30-22)17(13-28-23)25(33)31-16-8-10-32(11-9-16)26(34)38-27(2,3)4/h6-7,13-14,16,28H,5,8-12,15H2,1-4H3,(H,31,33)
InChIKeyRYFZZQQEGOIYAS-UHFFFAOYSA-N
XLogP4.27
TPSA127.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
CID 142791655
N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 66867608
tert-butyl 3-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]azetidine-1-carboxylate
CID 66866640
ethyl 3-[[4-(5-ethoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate
CID 66867249
[(4R)-4-[[4-(5-butoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate
CID 174610173
N-(4-aminocyclohexyl)-4-[5-(cyclobutylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
CID 66867908
4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3R)-piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
CID 66867473
ethyl 4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
CID 50991517
tert-butyl 4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
CID 67955392
tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
CID 66866124
4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 50991515
2-[4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidin-1-yl]ethyl formate
CID 174651280

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate (CID 66867309) is tert-butyl 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate is CCCOc1ccc2c(c1-c1ncnc3c(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)c[nH]c13)OCO2.
What is the InChIKey of tert-butyl 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is RYFZZQQEGOIYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O6/c1-5-12-35-18-6-7-19-24(37-15-36-19)20(18)22-23-21(29-14-30-22)17(13-28-23)25(33)31-16-8-10-32(11-9-16)26(34)38-27(2,3)4/h6-7,13-14,16,28H,5,8-12,15H2,1-4H3,(H,31,33).
What are the key properties of tert-butyl 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 523.59 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 66867309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).