3-[3-[4-[2-(4-aminoquinazolin-7-yl)ethoxymethyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide

C25H29N7O3 — CID 67014470

IUPAC3-[3-[4-[2-(4-aminoquinazolin-7-yl)ethoxymethyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CCC(=O)N2CCN(COCCc3ccc4c(N)ncnc4c3)C(=O)C2)c1
InChIInChI=1S/C25H29N7O3/c26-24(27)19-3-1-2-17(12-19)5-7-22(33)31-9-10-32(23(34)14-31)16-35-11-8-18-4-6-20-21(13-18)29-15-30-25(20)28/h1-4,6,12-13,15H,5,7-11,14,16H2,(H3,26,27)(H2,28,29,30)
InChIKeyXMUMPULIHGGNQS-UHFFFAOYSA-N
MW475.55 g/mol
LogP1.32
Rot. Bonds9

About 3-[3-[4-[2-(4-aminoquinazolin-7-yl)ethoxymethyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide

3-[3-[4-[2-(4-aminoquinazolin-7-yl)ethoxymethyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide (PubChem CID 67014470) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-[3-[4-[2-(4-aminoquinazolin-7-yl)ethoxymethyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[4-[2-(4-aminoquinazolin-7-yl)ethoxymethyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide
PubChem CID67014470
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name3-[3-[4-[2-(4-aminoquinazolin-7-yl)ethoxymethyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CCC(=O)N2CCN(COCCc3ccc4c(N)ncnc4c3)C(=O)C2)c1
InChIInChI=1S/C25H29N7O3/c26-24(27)19-3-1-2-17(12-19)5-7-22(33)31-9-10-32(23(34)14-31)16-35-11-8-18-4-6-20-21(13-18)29-15-30-25(20)28/h1-4,6,12-13,15H,5,7-11,14,16H2,(H3,26,27)(H2,28,29,30)
InChIKeyXMUMPULIHGGNQS-UHFFFAOYSA-N
XLogP1.32
TPSA151.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide
CID 67013777
(5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate
CID 54168402
4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid
CID 22010102
4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 158136961
4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide
CID 18382226
3-(2-pyridin-2-ylethoxymethyl)benzenecarboximidamide
CID 43128901
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one
CID 54455575
2-phenylethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098594
ethyl 4-[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate
CID 175999848
methyl 2-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]-2-oxopiperazin-1-yl]acetate
CID 19419735
3-[3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidamide
CID 10238663
3-(3-carbamimidoylphenyl)-2-iminopropanamide
CID 87674720

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-(4-aminoquinazolin-7-yl)ethoxymethyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of 3-[3-[4-[2-(4-aminoquinazolin-7-yl)ethoxymethyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide (CID 67014470) is 3-[3-[4-[2-(4-aminoquinazolin-7-yl)ethoxymethyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-[4-[2-(4-aminoquinazolin-7-yl)ethoxymethyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 3-[3-[4-[2-(4-aminoquinazolin-7-yl)ethoxymethyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CCC(=O)N2CCN(COCCc3ccc4c(N)ncnc4c3)C(=O)C2)c1.
What is the InChIKey of 3-[3-[4-[2-(4-aminoquinazolin-7-yl)ethoxymethyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide?
The InChIKey is XMUMPULIHGGNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3/c26-24(27)19-3-1-2-17(12-19)5-7-22(33)31-9-10-32(23(34)14-31)16-35-11-8-18-4-6-20-21(13-18)29-15-30-25(20)28/h1-4,6,12-13,15H,5,7-11,14,16H2,(H3,26,27)(H2,28,29,30).
What are the key properties of 3-[3-[4-[2-(4-aminoquinazolin-7-yl)ethoxymethyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide?
3-[3-[4-[2-(4-aminoquinazolin-7-yl)ethoxymethyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide has a molecular weight of 475.55 g/mol, XLogP of 1.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-(4-aminoquinazolin-7-yl)ethoxymethyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 67014470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).