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

C23H25N5O6 — CID 142791655

IUPAC4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCCCOc1ccc2c(c1-c1ncnc3c(C(=O)NC4CCN(C(=O)O)CC4)c[nH]c13)OCO2
InChIInChI=1S/C23H25N5O6/c1-2-9-32-15-3-4-16-21(34-12-33-16)17(15)19-20-18(25-11-26-19)14(10-24-20)22(29)27-13-5-7-28(8-6-13)23(30)31/h3-4,10-11,13,24H,2,5-9,12H2,1H3,(H,27,29)(H,30,31)
InChIKeyJQQNAZNEYRKYJH-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.01
Rot. Bonds6

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

4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 142791655) has the molecular formula C23H25N5O6 and a molecular weight of 467.48 g/mol. Its IUPAC name is 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID142791655
Molecular FormulaC23H25N5O6
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCCCOc1ccc2c(c1-c1ncnc3c(C(=O)NC4CCN(C(=O)O)CC4)c[nH]c13)OCO2
InChIInChI=1S/C23H25N5O6/c1-2-9-32-15-3-4-16-21(34-12-33-16)17(15)19-20-18(25-11-26-19)14(10-24-20)22(29)27-13-5-7-28(8-6-13)23(30)31/h3-4,10-11,13,24H,2,5-9,12H2,1H3,(H,27,29)(H,30,31)
InChIKeyJQQNAZNEYRKYJH-UHFFFAOYSA-N
XLogP3.01
TPSA138.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

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
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
ethyl 3-[[4-(5-ethoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate
CID 66867249
4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3S)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 66867392
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-piperidin-3-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 77199050
[(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
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
4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3R)-piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
CID 66867473
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
4-[[4-(2-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
CID 174694845
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid (CID 142791655) is 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid is CCCOc1ccc2c(c1-c1ncnc3c(C(=O)NC4CCN(C(=O)O)CC4)c[nH]c13)OCO2.
What is the InChIKey of 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is JQQNAZNEYRKYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O6/c1-2-9-32-15-3-4-16-21(34-12-33-16)17(15)19-20-18(25-11-26-19)14(10-24-20)22(29)27-13-5-7-28(8-6-13)23(30)31/h3-4,10-11,13,24H,2,5-9,12H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?
4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 467.48 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 142791655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).