4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C27H31N5O5 — CID 50991515

IUPAC4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4c(OCC5CC5)ccc5c4OCO5)ncnc23)CC1
InChIInChI=1S/C27H31N5O5/c1-3-20(33)32-10-8-17(9-11-32)31-27(34)21-15(2)30-25-23(21)28-13-29-24(25)22-18(35-12-16-4-5-16)6-7-19-26(22)37-14-36-19/h6-7,13,16-17,30H,3-5,8-12,14H2,1-2H3,(H,31,34)
InChIKeyPTSLFGIPXZVDMC-UHFFFAOYSA-N
MW505.58 g/mol
LogP3.58
Rot. Bonds7

About 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 50991515) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID50991515
Molecular FormulaC27H31N5O5
Molecular Weight505.58 g/mol
Exact Mass505.23
IUPAC Name4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4c(OCC5CC5)ccc5c4OCO5)ncnc23)CC1
InChIInChI=1S/C27H31N5O5/c1-3-20(33)32-10-8-17(9-11-32)31-27(34)21-15(2)30-25-23(21)28-13-29-24(25)22-18(35-12-16-4-5-16)6-7-19-26(22)37-14-36-19/h6-7,13,16-17,30H,3-5,8-12,14H2,1-2H3,(H,31,34)
InChIKeyPTSLFGIPXZVDMC-UHFFFAOYSA-N
XLogP3.58
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 71118175
N-(1-acetyl-4-hydroxypyrrolidin-3-yl)-4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67956110
ethyl 4-[[7-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]amino]piperidine-1-carboxylate
CID 67774682
4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 50992432
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
4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-N-[(3R)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 50991975
4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67956043
4-[[4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
CID 67956847
4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
CID 142791655
4-[[4-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
CID 67033355

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 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) is 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CCC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4c(OCC5CC5)ccc5c4OCO5)ncnc23)CC1.
What is the InChIKey of 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is PTSLFGIPXZVDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-3-20(33)32-10-8-17(9-11-32)31-27(34)21-15(2)30-25-23(21)28-13-29-24(25)22-18(35-12-16-4-5-16)6-7-19-26(22)37-14-36-19/h6-7,13,16-17,30H,3-5,8-12,14H2,1-2H3,(H,31,34).
What are the key properties of 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 50991515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).