4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine

C23H24N6O2 — CID 118413981

IUPAC4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1cc2c(N3CCC(c4nc(-c5ccc6c(c5)OCO6)c(C)[nH]4)CC3)ncnc2[nH]1
InChIInChI=1S/C23H24N6O2/c1-13-9-17-22(26-13)24-11-25-23(17)29-7-5-15(6-8-29)21-27-14(2)20(28-21)16-3-4-18-19(10-16)31-12-30-18/h3-4,9-11,15H,5-8,12H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyQAVRERJXTQILBH-UHFFFAOYSA-N
MW416.49 g/mol
LogP4.08
Rot. Bonds3

About 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine

4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413981) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID118413981
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1cc2c(N3CCC(c4nc(-c5ccc6c(c5)OCO6)c(C)[nH]4)CC3)ncnc2[nH]1
InChIInChI=1S/C23H24N6O2/c1-13-9-17-22(26-13)24-11-25-23(17)29-7-5-15(6-8-29)21-27-14(2)20(28-21)16-3-4-18-19(10-16)31-12-30-18/h3-4,9-11,15H,5-8,12H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyQAVRERJXTQILBH-UHFFFAOYSA-N
XLogP4.08
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

6-(3,4-dimethoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538783
SB-505124
CID 9858940
2-(1H-indol-4-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine
CID 122195227
2-(1H-indol-6-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine
CID 122195228
8-Benzo(1,3)Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine
CID 448976
7-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 10548259
8-Benzo[1,3]dioxol-,5-ylmethyl-9-butyl-9H-
CID 448968
6-(5-methoxy-1-methyl-1H-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine
CID 9860448
N~6~-[2-(3,4-dimethoxyphenyl)ethyl]-9H-purine-2,6-diamine
CID 16409604
Benzo[1,3]dioxol-5-ylmethyl-(2-phenyl-imidazo[1,2-a]pyridin-3-yl)-amine
CID 857997
Benzo[1,3]dioxol-5-ylmethyl-[2-(4-methoxy-phenyl)-imidazo[1,2-a]pyridin-3-yl]-amine
CID 3205757
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine
CID 2015821

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine (CID 118413981) is 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine is Cc1cc2c(N3CCC(c4nc(-c5ccc6c(c5)OCO6)c(C)[nH]4)CC3)ncnc2[nH]1.
What is the InChIKey of 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is QAVRERJXTQILBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-13-9-17-22(26-13)24-11-25-23(17)29-7-5-15(6-8-29)21-27-14(2)20(28-21)16-3-4-18-19(10-16)31-12-30-18/h3-4,9-11,15H,5-8,12H2,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine?
4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 416.49 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).