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

C23H25N7O2 — CID 67013777

IUPAC3-[3-[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CCC(=O)N2CCN(Cc3ccc4c(N)ncnc4c3)C(=O)C2)c1
InChIInChI=1S/C23H25N7O2/c24-22(25)17-3-1-2-15(10-17)5-7-20(31)30-9-8-29(21(32)13-30)12-16-4-6-18-19(11-16)27-14-28-23(18)26/h1-4,6,10-11,14H,5,7-9,12-13H2,(H3,24,25)(H2,26,27,28)
InChIKeyLPWDETCKVJWGIK-UHFFFAOYSA-N
MW431.50 g/mol
LogP1.30
Rot. Bonds6

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

3-[3-[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide (PubChem CID 67013777) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-[3-[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide
PubChem CID67013777
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name3-[3-[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CCC(=O)N2CCN(Cc3ccc4c(N)ncnc4c3)C(=O)C2)c1
InChIInChI=1S/C23H25N7O2/c24-22(25)17-3-1-2-15(10-17)5-7-20(31)30-9-8-29(21(32)13-30)12-16-4-6-18-19(11-16)27-14-28-23(18)26/h1-4,6,10-11,14H,5,7-9,12-13H2,(H3,24,25)(H2,26,27,28)
InChIKeyLPWDETCKVJWGIK-UHFFFAOYSA-N
XLogP1.30
TPSA142.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-[2-(4-aminoquinazolin-7-yl)ethoxymethyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide
CID 67014470
(5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate
CID 54168402
4-[2-(4-aminoquinazolin-7-yl)ethyl]-N-(4-bromophenyl)-3-oxopiperazine-1-carboxamide
CID 67109328
3-[[4-[2-(3-chlorophenyl)ethenylsulfonyl]-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide
CID 54291540
(3S)-3-amino-1-[(4-aminoquinazolin-7-yl)methyl]pyrrolidin-2-one;hydrochloride
CID 20680716
4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid
CID 22010102
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(2-chlorophenyl)prop-2-ynyl]piperazin-2-one
CID 54148774
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one
CID 54455575
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-3-yl)prop-2-enyl]piperazin-2-one
CID 54126901
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-methylphenyl)prop-2-ynyl]piperazin-2-one
CID 54106885
acetic acid;3-[(4-naphthalen-2-ylsulfonyl-2-oxopiperazin-1-yl)methyl]benzenecarboximidamide
CID 159984136
(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 20680552

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of 3-[3-[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide (CID 67013777) is 3-[3-[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 3-[3-[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CCC(=O)N2CCN(Cc3ccc4c(N)ncnc4c3)C(=O)C2)c1.
What is the InChIKey of 3-[3-[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide?
The InChIKey is LPWDETCKVJWGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2/c24-22(25)17-3-1-2-15(10-17)5-7-20(31)30-9-8-29(21(32)13-30)12-16-4-6-18-19(11-16)27-14-28-23(18)26/h1-4,6,10-11,14H,5,7-9,12-13H2,(H3,24,25)(H2,26,27,28).
What are the key properties of 3-[3-[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide?
3-[3-[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide has a molecular weight of 431.50 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 67013777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).