N-[2-(4-benzylpiperazin-1-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid

C21H28N6O4 — CID 171321549

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid
SMILESO=CO.O=CO.c1ccc(CN2CCN(CCNc3ncnc4cc[nH]c34)CC2)cc1
InChIInChI=1S/C19H24N6.2CH2O2/c1-2-4-16(5-3-1)14-25-12-10-24(11-13-25)9-8-21-19-18-17(6-7-20-18)22-15-23-19;2*2-1-3/h1-7,15,20H,8-14H2,(H,21,22,23);2*1H,(H,2,3)
InChIKeyRZIUMKBQOZDJFH-UHFFFAOYSA-N
MW428.49 g/mol
LogP1.59
Rot. Bonds6

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid

N-[2-(4-benzylpiperazin-1-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid (PubChem CID 171321549) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid
PubChem CID171321549
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid
SMILESO=CO.O=CO.c1ccc(CN2CCN(CCNc3ncnc4cc[nH]c34)CC2)cc1
InChIInChI=1S/C19H24N6.2CH2O2/c1-2-4-16(5-3-1)14-25-12-10-24(11-13-25)9-8-21-19-18-17(6-7-20-18)22-15-23-19;2*2-1-3/h1-7,15,20H,8-14H2,(H,21,22,23);2*1H,(H,2,3)
InChIKeyRZIUMKBQOZDJFH-UHFFFAOYSA-N
XLogP1.59
TPSA134.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[2-(4-benzylpiperazin-1-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid 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

1-benzyl-4-methylpiperazine;formic acid
CID 54605116
4-(4-benzylpiperazin-1-yl)-N-(1H-imidazol-2-ylmethyl)butan-1-amine
CID 119111483
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 39984129
6-[2-(4-benzylpiperazin-1-yl)ethylamino]pyridine-3-carbonitrile
CID 35901850
1-[4-[2-[(7-chloroquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone
CID 87014727
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
5-[2-(4-benzylpiperazin-1-yl)ethylamino]pyridine-2-carbonitrile
CID 133372771
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-phenylpropanamide
CID 39985544
N-[2-(4-benzylpiperazin-1-yl)ethyl]imidazole-1-carboxamide
CID 66735798
(2S)-2-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]butanamide;trihydrochloride
CID 119900995
6-phenyl-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-d]pyrimidin-4-amine
CID 25165203
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(difluoromethylsulfonyl)aniline
CID 56553419

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid (CID 171321549) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid is O=CO.O=CO.c1ccc(CN2CCN(CCNc3ncnc4cc[nH]c34)CC2)cc1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid?
The InChIKey is RZIUMKBQOZDJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6.2CH2O2/c1-2-4-16(5-3-1)14-25-12-10-24(11-13-25)9-8-21-19-18-17(6-7-20-18)22-15-23-19;2*2-1-3/h1-7,15,20H,8-14H2,(H,21,22,23);2*1H,(H,2,3).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid has a molecular weight of 428.49 g/mol, XLogP of 1.59, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid is sourced from PubChem (CID 171321549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).