4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine

C22H20N4O3 — CID 2952584

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc12
InChIInChI=1S/C22H20N4O3/c1-2-4-17-16(3-1)20-21(29-17)22(24-13-23-20)26-9-7-25(8-10-26)12-15-5-6-18-19(11-15)28-14-27-18/h1-6,11,13H,7-10,12,14H2
InChIKeyAXDXFQBNLBHSOY-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.43
Rot. Bonds3

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 2952584) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID2952584
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc12
InChIInChI=1S/C22H20N4O3/c1-2-4-17-16(3-1)20-21(29-17)22(24-13-23-20)26-9-7-25(8-10-26)12-15-5-6-18-19(11-15)28-14-27-18/h1-6,11,13H,7-10,12,14H2
InChIKeyAXDXFQBNLBHSOY-UHFFFAOYSA-N
XLogP3.43
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine 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

Amuvatinib
CID 11282283
Amuvatinib Hydrochloride
CID 16058702
4-(4-Methylpiperazin-1-yl)-8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 57399746
2-Methyl-4-morpholino[1]benzofuro[3,2-d]pyrimidine
CID 656347
4-(4-Methyl-1-piperazinyl)benzofuro[3,2-d]pyrimidine
CID 2306318
4-(4-Methylpiperazin-1-yl)-2-phenyl[1]benzofuro[3,2-d]pyrimidine
CID 661358
1-(1,3-benzodioxol-5-yl)-N-[(4E)-2-methyl[1]benzofuro[3,2-d]pyrimidin-4(3H)-ylidene]methanamine
CID 663910
4-[4-(2-Methoxyphenyl)piperazin-1-yl][1]benzofuro[3,2-d]pyrimidine
CID 664216
4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 2012115
N-(benzo[d][1,3]dioxol-5-yl)benzofuro[3,2-d]pyrimidin-4-amine hydrochloride
CID 6602770
Ethyl 1-(2-methylbenzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate hydrochloride
CID 6602796
2-Ethyl-4-(piperidin-1-yl)benzofuro[3,2-d]pyrimidine hydrochloride
CID 6602805

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 2952584) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(c1)oc1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc12.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is AXDXFQBNLBHSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-2-4-17-16(3-1)20-21(29-17)22(24-13-23-20)26-9-7-25(8-10-26)12-15-5-6-18-19(11-15)28-14-27-18/h1-6,11,13H,7-10,12,14H2.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 388.43 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 2952584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).