4-[(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazin-2-one

C26H31N7O2 — CID 67013914

IUPAC4-[(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazin-2-one
SMILESCCCCC1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)/C=C/c1ccc(N)nc1C
InChIInChI=1S/C26H31N7O2/c1-3-4-5-22-26(35)32(15-18-6-9-20-21(14-18)29-16-30-25(20)28)12-13-33(22)24(34)11-8-19-7-10-23(27)31-17(19)2/h6-11,14,16,22H,3-5,12-13,15H2,1-2H3,(H2,27,31)(H2,28,29,30)/b11-8+
InChIKeyVJCFOSXJHZUYOG-DHZHZOJOSA-N
MW473.58 g/mol
LogP2.94
Rot. Bonds7

About 4-[(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazin-2-one

4-[(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazin-2-one (PubChem CID 67013914) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 4-[(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazin-2-one.

Molecular Properties

Compound Name4-[(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazin-2-one
PubChem CID67013914
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name4-[(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazin-2-one
SMILESCCCCC1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)/C=C/c1ccc(N)nc1C
InChIInChI=1S/C26H31N7O2/c1-3-4-5-22-26(35)32(15-18-6-9-20-21(14-18)29-16-30-25(20)28)12-13-33(22)24(34)11-8-19-7-10-23(27)31-17(19)2/h6-11,14,16,22H,3-5,12-13,15H2,1-2H3,(H2,27,31)(H2,28,29,30)/b11-8+
InChIKeyVJCFOSXJHZUYOG-DHZHZOJOSA-N
XLogP2.94
TPSA131.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazine-2-carbaldehyde
CID 174460595
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chloro-6-oxo-1H-pyridin-3-yl)prop-2-enoyl]-3-propylpiperazin-2-one
CID 67014961
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 67014413
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 54008677
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-bromophenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 54472752
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(hydroxymethyl)piperazin-2-one
CID 67014427
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-(6-hydroxynaphthalene-2-carbonyl)-3-propylpiperazin-2-one
CID 67014712
4-[3-[(2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-(methoxymethyl)-3-oxopiperazin-1-yl]-3-oxoprop-1-enyl]benzenesulfonamide
CID 91373845
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 69024939
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 87236465
2-[(2S)-4-[(4-aminoquinazolin-7-yl)methyl]-1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 139944792
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-propylpiperazin-2-one
CID 69027239

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazin-2-one?
The IUPAC name of 4-[(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazin-2-one (CID 67013914) is 4-[(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazin-2-one.
What is the SMILES notation for 4-[(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazin-2-one?
The canonical SMILES for 4-[(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazin-2-one is CCCCC1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)/C=C/c1ccc(N)nc1C.
What is the InChIKey of 4-[(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazin-2-one?
The InChIKey is VJCFOSXJHZUYOG-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-3-4-5-22-26(35)32(15-18-6-9-20-21(14-18)29-16-30-25(20)28)12-13-33(22)24(34)11-8-19-7-10-23(27)31-17(19)2/h6-11,14,16,22H,3-5,12-13,15H2,1-2H3,(H2,27,31)(H2,28,29,30)/b11-8+.
What are the key properties of 4-[(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazin-2-one?
4-[(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazin-2-one has a molecular weight of 473.58 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazin-2-one is sourced from PubChem (CID 67013914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).